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In this work, we use a Bayesian optimization (BO) algorithm to sample the space of covalent organic framework (COF) components aimed at the design of COFs with a high hole conductivity. COFs are crystalline, often porous coordination polymers, where organic molecular units—called building blocks (BBs)—are connected by covalent bonds. Even though we limit ourselves here to a space of three-fold symmetric BBs forming two-dimensional COF sheets, their design space is still much too large to be sampled by traditional means through evaluating the properties of each element in this space from first principles. In order to ensure valid BBs, we use a molecular generation algorithm that, by construction, leads to rigid three-fold symmetric molecules. The BO approach then trains two distinct surrogate models for two conductivity properties, level alignment vs a reference electrode and reorganization free energy, which are combined in a fitness function as the objective that evaluates BBs' conductivities. These continuously improving surrogates allow the prediction of a material's properties at a low computational cost. It thus allows us to select promising candidates which, together with candidates that are very different from the molecules already sampled, form the updated training sets of the surrogate models. In the course of 20 such training steps, we find a number of promising candidates, some being only variations on already known motifs and others being completely novel. Finally, we subject the six best such candidates to a computational reverse synthesis analysis to gauge their real-world synthesizability. [ABSTRACT FROM AUTHOR]

The efficient and stable electroluminescence of quantum dots (QDs) is of great importance in their applications in new display technologies. The short service life of blue QDs, however, hinders their development and commercialization. Different mechanisms have been proposed for the destabilization of QDs in electroluminescent processes. Based on real-time time-dependent density functional theory studies on the QD models covered by Z-type ligands (XAc2, X = Cd, Zn, Mg), the structural evolution is simulated to reveal the mechanism of the reduction reactions induced by electron injection. Our simulations reproduce the experimental observations that the reduction reactions occur at the QD–ligand interface, and the reduced Cd atom is almost in a zero valence state. However, different sites are predicted for the reactions in which the surface metal atom of the QD instead of the metal atom in the ligands is reduced. As a result, one of the arms of the chelate ligand leaves the QD, which tends to cause damage to its electroluminescent performance. Our findings contribute to a mechanistic understanding of the reduction reactions that occurred at the QD–ligand interface. [ABSTRACT FROM AUTHOR]

The sluggish oxygen evolution reaction (OER) in overall electrocatalytic water splitting poses a significant challenge in hydrogen production. A series of transition metal phosphides are emerging as promising electrocatalysts, effectively modulating the charge distribution of surrounding atoms for OER. In this study, a highly efficient OER electrocatalyst (CoP-CNR-CNT) was successfully synthesized through the pyrolysis and phosphatization of a Co-doped In-based coordination polymer, specifically InOF-25. This process resulted in evenly dispersed CoP nanoparticles encapsulated in coordination polymer-derived carbon nanoribbons. The synthesized CoP-CNR-CNT demonstrated a competitive OER activity with a smaller overpotential (η10) of 295.7 mV at 10 mA cm-2 and a satisfactory long-term stability compared to the state-of-the-art RuO2 (η10 = 353.7 mV). The high OER activity and stability can be attributed to the high conductivity of the carbon network, the abundance of CoP particles, and the intricate nanostructure of nanoribbons/nanotubes. This work provides valuable insights into the rational design and facile preparation of efficient non-precious metal-based OER electrocatalysts from inorganic–organic coordination polymers, with potential applications in various energy conversion and storage systems. [ABSTRACT FROM AUTHOR]

Cd-doped ZrO2 catalyst has been found to have high selectivity and activity for CO2 hydrogenation to methanol. In this work, density functional theory calculations were carried out to investigate the microscopic mechanism of the reaction. The results show that Cd doping effectively promotes the generation of oxygen vacancies, which significantly activate the CO2 with stable adsorption configurations. Compared with CO2, gaseous H2 adsorption is more difficult, and it is mainly dissociated and adsorbed on the surface as [HCd–HO]* or [HZr–HO]* compact ion pairs, with [HCd–HO]* having the lower energy barrier. The reaction pathways of CO2 to methanol has been investigated, revealing the formate path as the dominated pathway via HCOO* to H2COO* and to H3CO*. The hydrogen anions, HCd* and HZr*, significantly reduce the energy barriers of the reaction. [ABSTRACT FROM AUTHOR]

Cd-doped ZrO2 catalyst has been found to have high selectivity and activity for CO2 hydrogenation to methanol. In this work, density functional theory calculations were carried out to investigate the microscopic mechanism of the reaction. The results show that Cd doping effectively promotes the generation of oxygen vacancies, which significantly activate the CO2 with stable adsorption configurations. Compared with CO2, gaseous H2 adsorption is more difficult, and it is mainly dissociated and adsorbed on the surface as [HCd–HO]* or [HZr–HO]* compact ion pairs, with [HCd–HO]* having the lower energy barrier. The reaction pathways of CO2 to methanol has been investigated, revealing the formate path as the dominated pathway via HCOO* to H2COO* and to H3CO*. The hydrogen anions, HCd* and HZr*, significantly reduce the energy barriers of the reaction. [ABSTRACT FROM AUTHOR]

Selective activation of the C–H bond of aromatic hydrocarbons is significant in synthetic chemistry. However, achieving oriented C–H activation remains challenging due to the poor selectivity of aromatic C–H bonds. Herein, we successfully constructed alternately arranged Au–C4 and Au–O4 organometallic coordination networks through selective aromatic C–H bond activation on Au(111) substrate. The stepwise reaction process of the 5, 12-dibromopyrene 3,4,9, 10-tetracarboxylic dianhydride precursor is monitored by high-resolution scanning tunneling microscopy. Our results show that the gold atoms in C–Au–C organometallic chains play a crucial role in promoting the selective ortho C–H bonds activation and forming Au–C4 coordination structure, which is further demonstrated by a comparative experiment of PTCDA precursor on Au(111). Furthermore, our experiment of 2Br-PTCDA precursor on Cu(111) substrate confirms that copper atoms in C–Cu–C organometallic chains can also assist the formation of Cu–C4 coordination structure. Our results reveal the vital effect of organometallic coordination on selective C–H bond activation of reactants, which holds promising implications for controllable on-surface synthesis. [ABSTRACT FROM AUTHOR]

In recent years, it has been demonstrated that the energetic properties of many tetrazole-containing compounds can be enhanced through the formation of the corresponding N-oxides. The introduction of N–O groups increases the oxygen balance of tetrazole compounds, while providing additional coordination sites and enriching the coordination modes between tetrazole compounds and metal ions. The introduction of O atoms alters the polarity of the substance from N to N–O, the packing and density increase and therefore the detonation velocity (VD) and pressure (P) also increase. Based on this, energetic coordination polymers (ECPs) with tetrazole N-oxides serving as ligands possess extremely high research value. In this paper, we aim to summarize the existing ECPs based on tetrazole N-oxides briefly and discuss their advantages, emphasizing their excellent stability and application prospects. [ABSTRACT FROM AUTHOR]

The document is the contents list of the New Journal of Chemistry, published on October 28, 2024. It includes a list of communications and papers featured in the journal, covering various topics in chemistry such as catalytic synthesis, hydroesterification, nanoparticles, luminescence, and drug delivery. The journal is published by The Royal Society of Chemistry and the Centre National de la Recherche Scientifique. [Extracted from the article]

The document is a contents list for the journal CrystEngComm, which focuses on the design and understanding of solid-state and crystalline materials. It includes articles on topics such as the synthesis of metal and metal oxide nanoparticles, the structural basis of pharmaceutical solvate crystals, and the synthesis of multicomponent cocrystals and salts. The journal is published by The Royal Society of Chemistry, a leading chemistry community. The document also provides information on other papers and research topics covered in the journal. [Extracted from the article]

Four one-dimensional (1D) naphthalenediimide-based zinc coordination polymers, namely, [ZnI2(4-PMNDI)] (1), [ZnI2(3-PMNDI)]2·DMF (2), [ZnI2(3-PMNDI)]2·DMA (3), and [ZnI2(3-PMNDI)]2·NMP (4) (4-/3-PMNDI = N,N′-bis(4-/3-pyridylmethyl)-1,4,5,8-naphthalenediimide, where DMF = N,N′-dimethylformamide, DMA = N,N′-dimethylacetamide, and NMP = N-methyl pyrrolidone), were synthesized, which exhibited completely different electronic and photoresponsive behaviors. Compared with the optical inertness of 1, 2–4 exhibited noticeable photochromic behaviors, which was attributed to the usage of 3-PMNDI and consequently the formation of different interfacial contacts of electron acceptors (EAs)/electron donors (EDs) as well as the occurrence of new electron-transfer channels (lone pair–π and π–π interactions) in 2–4. Interestingly, the sequential photochromic behaviors of 2–4 (brown to dark brown for 2, light brown to brownish black for 3, and earthy yellow to brownish black for 4) were primarily attributed to the introduction of different electron-rich solvents, which led to the slightly different interfacial contacts of the EAs/EDs. This work provides a new strategy for the manipulation of electronic behaviors from sole intermolecular charge transfer (ICT) to photoinduced intermolecular electron transfer (PIET) and the photoresponsive behaviors from "OFF" to "ON" by adjustment of the interfacial contacts of EAs/EDs for the first time. [ABSTRACT FROM AUTHOR]

Glassy states of network‐forming coordination polymers (CPs) and metal‐organic frameworks (MOFs) represent a novel category of amorphous materials. Recent years have seen substantial progress in expanding the compound library and advancing the structural design of CP/MOF glasses. This review examines the current status and future potential of multi‐scale hierarchical CP/MOF glass materials, covering synthesis, shape adaptability, and synergistic materials. Extensive experimental and theoretical investigations of structure‐property relationships have shed light on their diverse utility, spanning areas such as permanent porosity and gas permeability, ionic and electronic conductivity, optics, catalysis, and battery technology. Additionally, the inherent properties of these glasses, coupled with their phase transformation capability, enable a range of morphological architectures. Current challenges are also addressed and offer insights into future research, with the goal of bringing CP/MOF glasses to the industry. [ABSTRACT FROM AUTHOR]

The tunable molecular scaffold of organic moieties in metallopolymers generates variation in their properties, but what could be the minimal change that can produce variation in the properties of these macromolecules is still untouched. This research has meticulously explored the trivial change in the molecular scaffold of the ligand capable of making a mammoth difference in the nonvolatile memory and coordination pattern in two metallopolymers. The significance of this research lies in the fact that it demonstrates how a slight change in the organic building block can significantly alter the memristive and fluorescence properties of iron(II) metallopolymers, opening up new possibilities for their design and synthesis. Two novel positional isomeric ligands and their corresponding iron(II)-polymers were synthesized and thoroughly characterized using NMR, XRD, ATR-IR, FESEM, AFM and other techniques. Bright orange solid and solution state fluorescence was observed both in the solid and solution states for ligand L2 (3,3′-bis((E)-(pyridin-3-ylimino)methyl)-[1,1′-biphenyl]-4,4′-diol), while ligand L1 (3,3′-bis((E)-(pyridin-2-ylimino)methyl)-[1,1′-biphenyl]-4,4′-diol) showed blue fluorescence in the solution state only. A robust memristive property for Fe(II)-L1-poly with a high current ON/OFF ratio of 104, remarkable random access behaviour, and a long retention time greater than 35 000 seconds was observed while its counterpart was entirely silent. Both polymers showed solution-state electrochromism. These synthesised metallopolymers also showed good specific capacitance in the range of 50–60 F g−1 with a remarkable retention of 98% of the initial value even after 5000 charge–discharge cycles. The AFM and FESEM micrographs revealed the formation of long polymer nano-rods, which correlates with the NMR, ATR-IR, and XRD results. The difference in the properties of polymers generated by such a slight change in the organic building block forces different coordination patterns of these two ligands around the same central metal ion, and this is also evident in all the characterization methods. [ABSTRACT FROM AUTHOR]

The document is a contents list for the journal CrystEngComm, which focuses on the design and understanding of solid-state and crystalline materials. It includes articles on various topics such as the promise of metal-organic frameworks in turning CO2 into treasure, the design and synthesis of functional coordination polymers, and the study of power consumption and heat transfer in silicon crystal growth. The journal is published by The Royal Society of Chemistry, a leading chemistry community that reinvests its profits back into the chemistry community. [Extracted from the article]

Based on the viologen ligand 1,1′-bis(3-carboxylatobenzyl)-4,4′-bipyridinium dichloride (H2BcbpyCl2) as the functional subject and two aromatic carboxylic acids (m-H2BDC = 1,3-benzenedicarboxylic acid and H4BTEC = 1,2,4,5-benzenetetracarboxylic acid) as auxiliary ligands, two Zn(II)-based coordination polymers, formulated as [Zn(Bcbpy)0.5(m-BDC)]n (1) and [Zn(Bcbpy)0.5(BTEC)0.5(H2O)]n (2), have been successfully prepared by solvothermal strategies. Compounds 1 and 2 both have a three-dimensional framework. The two compounds demonstrate reversible photochromic properties owing to the formation of viologen radicals via photoinduced electron transfer. In addition, the photomodulated fluorescence and ink-free erasable printing properties were also studied, which enriched the study of the photophysical properties of the crystals. [ABSTRACT FROM AUTHOR]

We herein report five coordination polymers (CPs) and two supramolecular cages based on [MS4Cux]x−2 (M = W, Mo, x = 1, 2, ... 6) units and N-containing ligands, 9,10-di(1H-imidazol-1-yl)anthracene (dia), 1,6-di(1H-imidazol-1-yl)pyrene (dip), and 1,1′,1′′-(benzene-1,3,5-triyltris(methylene))tris(1,4-diazabicyclo[2.2.2]octan-1-ium) bromide (bmd), and 1,1′,1′′-((2,4,6-trimethylbenzene-1,3,5-triyl)tris(methylene))tris(1,4-diazabicyclo[2.2.2]octan-1-ium) (mbmd). Compounds 1 and 2 both contain the penta-nuclear [(WS4)Cu4]2+ cluster unit. The four Cu+ atoms were arranged in a distorted tetrahedron and rectangle around the (WS4)2− core in 1 and 2, respectively, affording a 3-connected unit in 1 and a 2-connected unit in 2. Compounds 3, 4 and 5 were built with the tri-topic organic ligand bmd; 3 and 4 contain penta-nuclear [WS4Cu4]2+ units, and 5 contains the hexa-nuclear [MoS4Cu5]3+ unit. However the connectives of the cluster units in 3, 4 and 5 and the final helical chain structures were similar. Compound 6 contains a tetra-nuclear [WS4Cu3I3]2− unit and positively charged mbmd ligand. The mbmd ligand was in a cis-conformation leading to a supramolecular cage, which accommodated an I− anion as guest. Compound 7 is isostructural to 6 but contains a [WS4Cu3Cl3]2− cluster unit, mbmd ligand and a Br− free anion. This work demonstrates that the number and arrangement of Cu+ around the (MS4)2− core can be varied with the synthesis conditions, affording heterothiometallic [(MS4)Cux]x−2 cluster units of versatile geometries and connectivities for building CPs. [ABSTRACT FROM AUTHOR]

ABSTRACT Luminescent lanthanide‐based coordination polymers (LnCPs) present great potential in low‐temperature detection due to their convenience in contactless readout. High quantum yields and energy transfer efficiency are favored by LnCPs as luminescent thermometer. In this work, based on the thermogravimetric analysis and temperature‐dependent powder x‐ray diffraction, coordinated and isolated molecules of [Ln2(mip)3(H2O)8·4H2O]∞ (abbreviated as Ln2MIP) were removed by dehydration process. Combining luminescent measurement and calculation, both quantum yields and energy transfer efficiency between Tb3+ and Eu3+ have been greatly enhanced. Additionally, the Eu3+ intensity of dehydrated Gd0.2Tb1.08Eu0.72MIP displays excellent temperature sensing ability from 77 to 300 K with enhanced relative sensitivity. These results demonstrate the potential of LnCPs in low‐temperature sensing with high quantum yields and energy transfer efficiency. [ABSTRACT FROM AUTHOR]

Recent advances in solid‐state nuclear magnetic resonance (NMR) spectroscopy, combined with dynamic nuclear polarization (DNP), quantum chemical DFT calculations, and gas‐phase NMR spectroscopy investigating the structure and reactivity of heterogeneous catalysts are reviewed. The investigated catalysts range from classical mononuclear catalysts, like immobilized derivates of Wilkinson's catalysts over binuclear catalysts such as the dirhodium paddlewheel catalyst to catalytic nanoparticles, employing various support materials, such as mesoporous silica gels, coordination polymers, and biomaterials such as cellulose. [ABSTRACT FROM AUTHOR]

Triple negative breast cancer (TNBC) is one of the most difficult of all types of breast cancer to treat. TNBC is characterized by the absence of estrogen receptor, progesterone receptor, and human epidermal growth factor receptor 2. The development of effective drugs can help to alleviate the suffering of patients. The novel nickel(II)-based coordination polymer (CP), [Ni2(HL)(O)(H2O)3·H2O] (1) (where H4L=[1,1':2',1"-triphenyl]-3,3",4',5'-tetracarboxylic acid), was synthesized via solvothermal reaction in this study. The overall structure of CP1 was fully identified by SXRD, Fourier transform infrared spectroscopy and elemental analysis. Using advanced chemical synthesis, we developed Hyaluronic Acid/Carboxymethyl Chitosan-CP1@Doxorubicin (HA/CMCS-CP1@DOX), a nanocarrier system encapsulating doxorubicin (DOX), which was thoroughly characterized using Scanning Electron Microscopy (SEM), Fourier Transform Infrared Spectroscopy (FTIR), and Thermogravimetric Analysis (TGA). These analyses confirmed the integration of doxorubicin and provided data on the nanocarriers' stability and structure. In vitro experiments showed that this system significantly downregulated Tissue Inhibitor of Metalloproteinases-1 (TIMP-1) in triple-negative breast cancer cells and inhibited their proliferation. Molecular docking simulations revealed the biological effects of CP1 are derived from its carboxyl groups. Using reinforcement learning, multiple new derivatives were generated from this compound, displaying excellent biological activities. These findings highlight the potential clinical applications and the innovative capacity of this nanocarrier system in drug development. [ABSTRACT FROM AUTHOR]

ABSTRACT A novel salamo‐Co (II) coordination polymer probe CP was synthesized firstly, and its crystal structure, [Co3(L)2(PTA)(H2O)2]n·4nDMF, was determined by X‐ray diffraction analysis. The probe has a rare aggregation‐induced luminescence enhancement (AIEE) effect. When applied to amino acid detection, it was found to have a high selective recognition of tyrosine. With the increase of tyrosine, the fluorescent strength of the probe was enhanced in a short period of time. In addition, the binding ratio of probe to Tyr was determined by fluorescence titration experiment, and the detection limit LOD of probe CP for Tyr was calculated to be 2.57 × 10−9 M, and the binding constant Ka was 2.96 × 105 M−1. According to UV absorption spectrum, FT‐IR spectra, ESI mass spectrometry, and DFT calculation, it was speculated that Tyr can bind to the probe after adding Tyr into the probe solution, triggering FRET and ICT effects, resulting in increased fluorescence intensity and blue shift, and finally achieving the specific recognition of tyrosine by probe CP. Finally, the practical application of probe CP was studied. Through strip test and real water sample test, it was found that the probe can be used for qualitative and quantitative analysis of tyrosine. [ABSTRACT FROM AUTHOR]

AbstractThe combination of PbBr2 with 3-(2-pyridyl)-5-(4-chlorophenyl)-1,2,4-triazine (PCPT) results in a 2-D Pb(II) coordination polymer, denoted as [Pb9(PCPT)4Br18]n. This compound has been identified and studied through CHN analysis, FT-IR, and 1H NMR spectroscopy, in addition to detailed analysis using single-crystal X-ray diffraction techniques. Considering the primary and secondary Pb–N and Pb–Br bonds, Pb1 and Pb2 exhibit hemidirected pentagonal bipyramidal geometries, whereas Pb3, Pb4, and Pb5 demonstrate holodirected octahedral geometries. The 2-D structure transitions into a 3-D arrangement due to the presence of non-covalent C–H…Br and π…π stacking interactions. The interactions highlighted above enhance the structural stability and support the transfer of charge and energy between metal centers, positioning the polymer as a potential candidate for luminescence applications. Analysis of the electro-optical characteristics of this compound indicates its suitability as a luminescent material for incorporating into organic light-emitting diodes. [ABSTRACT FROM AUTHOR]

Rechargeable aqueous Zn metal batteries (RAZMBs) are considered as a competitive alternative to the next generation of energy storage system. However, the Zn stripping/plating reversibility is greatly limited by the dendrite growth and the side reactions on Zn anode. In virtue of the excellent protection and ion migration regulation effects, porous organic polymer artificial solid electrolyte interphases (POPASEIs) have attracted widespread attention in stabilizing Zn anode. This article summarizes the progress of Zn anode POPASEIs in recent years, divided into two categories according to the polymer matrix: porous polymer‐based POPASEIs and nonporous polymer‐based POPASEIs. The porous polymer‐based POPASEIs can be divided into porous coordination organic polymer (PCOOP)‐based and porous covalent organic polymers (PCVOP)‐based ASEIs according to the chemical structure, while nonporous polymer‐based POPASEIs can be divided into four types according to the pore‐forming strategies, including phase separation‐induced POPASEIs, template‐assisted POPASEIs, fiber‐formed POPASEIs, porous filler‐modified POPASEIs. In addition, the structural advantages, challenges, and perspectives of POPASEIs for Zn anode are also discussed to provide guidance for the further research and development of Zn anode ASEIs. [ABSTRACT FROM AUTHOR]

Achieving the up‐conversion luminescence (UCL) centered around trivalent lanthanide (Ln3+) ions in coordination polymers (CPs) is extremely challenging. Herein, Yb3⁺‐doped Ln‐CPs of [Eu1‐xYbx(pfbz)2(phen)Cl] (x = 0.3, namely 3; x = 0.5, namely 4; x = 0.7; namely 5), and [Tb1‐xYbx(pfbz)2(phen)Cl] (x = 0.2, namely 6; x = 0.5, namely 7; x = 0.6, namely 8) are reported by doping Yb3⁺ into Ln‐CPs of [Ln(pfbz)2(phen)Cl] (Ln = Eu, 1; Ln = Tb, 2). Both 5 and 8 visually exhibit excellent cooperative sensitization UCL of Eu3⁺ and Tb3⁺ ions, while 5 represents the first instance of an Ln‐CP where the UCL of Eu3⁺ ion is visually observable. Investigations into the UCL of these CPs reveal that the energy transfer is achieved through direct energy transfer from two individual Yb3⁺ ions, marking the first time such a mechanism has been employed in UCL in Eu/Tb‐CPs. [ABSTRACT FROM AUTHOR]

The document is the contents list for an issue of the journal Chemical Communications. It includes the titles and authors of various articles and communications related to chemistry research. Topics covered include the potential of MOF-based single-atom photocatalysts, anion-exchange membrane electrolyzers for hydrogen production, and progress on lithium-sulfur batteries. The journal is published by The Royal Society of Chemistry, a leading chemistry community. [Extracted from the article]

Conductive metal–organic frameworks are of current interest in chemical science because of their applications in chemiresistive sensing, electrochemical energy storage, electrocatalysis, etc. Different strategies have been employed to design conductive frameworks. In this review, we discuss the influence of different types of guest species incorporated within the pores or channels of metal–organic frameworks (MOFs) and porous coordination polymers (PCPs) to generate charge transfer pathways and modulate their electrical conductivity. We have classified dopants or guest species into three different categories: (i) metal-based dopants, (ii) molecule and molecular entities and (iii) organic conducting polymers. Different types of metal ions, metal nano-clusters and metal oxides have been used to enhance electrical conductivity in MOFs. Metal ions and metal nano-clusters depend on the hopping process for efficient charge transfer whereas metal-oxides show charge transport through the metal–oxygen pathway. Several types of molecules or molecular entities ranging from neutral TCNQ, I2, and fullerene to ionic methyl viologen, organometallic like nickelcarborane, etc. have been used. In these cases, the charge transfer process varies with the guest species. When organic conducting polymers are the guest, the charge transport occurs through the polymer chains, mostly based on extended π-conjugation. Here we provide a comprehensive and critical review of these strategies to add electrical conductivity to the, in most cases, otherwise insulating MOFs and PCPs. We point out the guest encapsulation process, the geometry and structure of the resulting host–guest complex, the host–guest interactions and the charge transport mechanism for each case. We also present the methods for thin film fabrication of conducting MOFs (both, liquid–phase and gas–phase based methods) and their most relevant applications like electrocatalysis, sensing, charge storage, photoconductivity, photocatalysis,... We end this review with the main obstacles and challenges to be faced and the appealing perspectives of these 21st century materials. [ABSTRACT FROM AUTHOR]

The document is a contents list for the journal "Chemical Communications" published on October 7, 2024. It includes highlights, feature articles, and communications on various topics related to chemistry. Some of the topics covered include the analysis of organic semiconductor materials, advances in DNAzymes for bioimaging and cancer therapy, and the design of metal-based nanocomposite catalysts. The journal is published by The Royal Society of Chemistry, a leading chemistry community. [Extracted from the article]

The document is a contents list for the journal "Dalton Transactions: An International Journal of Inorganic Chemistry." It includes a range of articles on various topics related to inorganic chemistry, such as electrocatalysts for water splitting, phosphors for backlight display applications, and metal-organic compounds in sensing and catalysis. The journal is published by The Royal Society of Chemistry, a leading chemistry community. The document provides a list of articles and their authors, along with images and permissions. [Extracted from the article]

Two complexes {[GdCu5(GlyHA)5(H2O)7Cr(C2O4)3]·11.02H2O}n (1) and {{[GdCu5(GlyHA)5(H2O)6]μ2-[Cu(C2O4)2(H2O)]}2μ4-[Cu(C2O4)2]·15.8H2O}n (2), were obtained as outcomes of the reactions between the cationic hexanuclear {GdCu5(GlyHA)5}3+ 15-metallacrown-5 complex (where GlyHA2− = glycinehydroxamate) and the anionic oxalate complexes K3[Cr(C2O4)3] or K2[Cu(C2O4)2]. Both 1 and 2 possess polymeric 1D-chain structures according to X-ray structural analysis. As a consequence of the geometric orientations of the donor atoms in the oxalates from [Cr(C2O4)3]3−, the Cu5 mean planes of neighboring 15-metallacrown-5 units {GdCu5(GlyHA)5}3+ are angled at 75.5° to each other, which leads to formation of a zig-zag motif in the 1D-chains of complex 1. The centrosymmetric complex 2 contains two structurally different bis(oxalato)cuprate anions μ2-[Cu(C2O4)2(H2O)]2−, for one of which, coordination to two adjacent {GdCu5(GlyHA)5}3+ units leads to formation of linear 1D-chains in 2, while the second type, μ4-[Cu(C2O4)2]2−, is coordinated to four {GdCu5(GlyHA)5}3+ units, causing the cross-linking of single 1D-chains into a double-chain 1D coordination polymer. Studies of χMT vs. T data for 1 and 2 in a 2–300 K temperature range revealed the presence of both ferromagnetic and antiferromagnetic interactions amongst paramagnetic centres. The experimental χMT vs. T data for 1 were fitted using a model which takes into account exchange interactions between adjacent copper(II) ions, the Gd–Cu exchange interactions within {GdCu5(GlyHA)5}3+ units and additionally Gd–Cr exchange interactions. Fitting of the χMT vs. T data for 2 was not possible, since coordination of μ4-[Cu(C2O4)2]2− to {GdCu5(GlyHA)5}3+ led to the non-equivalence of several Cu–Cu exchange interactions within the metallacrown units and hence a superfluity of fittable parameters. Complexes 1 and 2 are the first examples of 15-metallacrown-5 complexes demonstrating a magnetocaloric effect (−ΔSM at 13 T reaches 24.26 J K−1 kg−1 at 5 K and 19.14 J K−1 kg−1 at 4 K for 1 and 2, respectively). [ABSTRACT FROM AUTHOR]

Lanthanide clusters with high magnetic entropy and an exquisite structure have always been a hot research direction. Herein, two delicately structured lanthanide clusters were synthesized using isonicotinic acid (HIN) as a ligand by the solvothermal method, namely {[Gd4(IN)4(μ3-OH)4(OAc)2(H2O)6]·Cl2·7H2O}n (1) and {[Dy4(IN)4(μ3-OH)4(OAc)2(H2O)6]·Cl2·8H2O}n (2). Structural analysis indicates that the two compounds exhibit comparable structures, and both have the same cubane-like Ln4 metal skeleton and form an interesting dragonfly molecular configuration by connecting to HIN. Moreover, {Ln4} serves as the fundamental structural unit for the construction of a 1D channel of 1, with a diameter of approximately 10.08 Å, which is connected to each other by extra {Ln4} units to form an exquisite porous 3D structure of 1. Cl− exists as an anion-template in its 3D structure, balancing the charge and maintaining its structural stability. Magnetic measurements indicate that 1 exhibits a rather satisfactory magnetic entropy change, reaching a maximum value of −ΔS maxm = 31.59 J kg−1 K−1 at 2 K for ΔH = 7 T. [ABSTRACT FROM AUTHOR]

The document is the contents list for the journal "Chemical Communications" published on October 4, 2024. It includes various articles and communications on topics such as solar energy, catalysis, coordination chemistry, and organic synthesis. The journal is published by The Royal Society of Chemistry, a leading chemistry community. The document provides a comprehensive overview of the articles included in the issue, allowing library patrons to quickly identify relevant research topics. [Extracted from the article]

A 2D cyanido-bridged architecture ZnII-[WV(CN)8]3− is smoothly pillared by N,N′-di-(4-pyridyl)-1,4,5,8-naphthalenetetracarboxydiimide (4DPNDI) into 3D hybrid porous coordination polymer (PCP) {Zn II3 (DMA)6[WV(CN)8]2(4DPNDI)·8DMA}. It shows significant uptake of H2O, MeOH or CHCl3 vapours with easy regeneration to the native form, and breathing-type CO2 adsorption contrasting non-porosity towards N2, providing a new example of a highly flexible porous material. [ABSTRACT FROM AUTHOR]

Five new coordination polymers, namely [Ln(L)(NO3)2] n (Ln = La (1), Pr (2) and Sm (3)), [Eu(L)(NO3)2·1.5H2O] n (4) and [Tb(L)(OAc)2(H2O)·3H2O] n (5) (HOAc = CH3COOH), were synthesised by reaction of lanthanide nitrates with 1,3-bis(4-carboxybenzyl)benzimidazolium chloride (H2L+Cl−) under solvothermal conditions. All the coordination polymers were characterised by powder X-ray diffraction, infrared spectroscopy, thermogravimetric analysis, elemental analysis and single crystal X-ray diffraction. Complexes 1 – 5 exhibit two different 2-D structures due to the variation in reaction temperature. Complexes 1 – 4 are isostructural and crystallised in the monoclinic system, C 2/ c space group, showing a two-dimensional layer with Ln chains linked by L− ligands. Complex 5 crystallised in the P 21/ n space group, featuring a 2-D layer different from 1 – 4 with Tb dimers linked by L− ligands through carboxylates. Further, the luminescence properties of complexes 3 – 5 were investigated. In addition, the fluorescence lifetime and quantum efficiency of complex 4 were measured. Five two-dimensional complexes were obtained and the structures of 1 – 4 differ from that of 5 owing to the distinct coordination modes of the ligand H2L+Cl− at specific reaction temperatures. Further, the luminescence properties of complexes 3 – 5 were investigated. Additionally, the fluorescence lifetime of complex 4 was tested. (Image credit: Li-Xin You.) [ABSTRACT FROM AUTHOR]

ABSTRACT Based on 4‐([2,2′:6′,2″‐terpyridin]‐4′‐yl) benzoic acid ligand (Htpba), a fluorescent lanthanide coordination polymer was successfully synthesized, namely, [Eu (tpba)3]n (1). The single‐crystal diffraction analysis shows that Eu3+ ions in complex 1 are alternately connected with tpba3− ligands to form a one‐dimensional chain structure, which further constitutes a three‐dimensional supramolecular architecture through the π···π interactions. Complex 1 demonstrated excellent stability of thermogravimetry; and displayed good fluorescence intensity in aqueous solution with a wide pH range. In this work, complex 1 was used as a fluorescence sensor for the detection of jatrorrhizine molecule (JAT). It was found that complex 1 had high sensitivity with the detection limit of 1.02 × 10−8 M, and simultaneously displayed specific selectivity and reutilization for the exploration of JAT molecule. The static quenching, the absorption competition, the electrostatic interactions, and the photo‐induced electron transfer process are responsible for the recognition mechanism of complex 1 with sensing JAT. It is worth mentioning that a fluorescent film based on complex 1 and a light‐emitting diode device coated with the powder of complex 1 were successfully fabricated, which could rapidly recognize JAT molecule with the naked eye further. [ABSTRACT FROM AUTHOR]

Reaction of copper(I)chloride with 2,3-dimethylpyrazine in ethanol leads to the formation of the title compound, poly[[μ-chlorido-μ-(2,3-dimethylpyrazine)- copper(I)] ethanol hemisolvate], {[CuCl(C6H8N2)]·0.5C2H5OH}n or CuCl(2,3- dimethylpyrazine) ethanol hemisolvate. Its asymmetric unit consists of two crystallographically independent copper cations, two chloride anions and two 2,3-dimethylpyrazine ligands as well as one ethanol solvate molecule in general positions. The ethanol molecule is disordered and was refined using a split model. The methyl H atoms of the 2,3-dimethylpyrazine ligands are also disordered and were refined in two orientations rotated by 60° relative to each other. In the crystal structure, each copper cation is tetrahedrally coordinated by two N atoms of two bridging 2,3-dimethylpyrazine ligands and two μ-1,1- bridging chloride anions. Each of the two copper cations are linked by pairs of bridging chloride anions into dinuclear units that are further linked into layers via bridging 2,3-dimethylpyrazine coligands. These layers are stacked in such a way that channels are formed in which the disordered solvent molecules are located. The topology of this network is completely different from that observed in the two polymorphic modifications of CuCl(2,3-dimethylpyrazine) reported in the literature [Jess & Näther (2006). Inorg. Chem. 45, 7446–7454]. Powder X-ray diffraction measurements reveal that the title compound is unstable and transforms immediately into an unknown crystalline phase. [ABSTRACT FROM AUTHOR]

Reaction of 4-methylpyridine N-oxide and Co(NCS)2 in ethanol as solvent accidentally leads to the formation of single crystals of Co(NCS)2(4-methylpyridine N-oxide)(ethanol) or [Co(NCS)2(C6H7NO)(C2H6O)]n. The asymmetric unit of the title compound consists of one CoII cation, two crystallographically independent thiocyanate anions, one 4-methylpyridine Noxide coligand and one ethanol molecule on general positions. The cobalt cations are sixfold coordinated by one terminal and two bridging thiocyanate anions, two bridging 4-methylpyridine N-oxide coligands and one ethanol molecule, with a slightly distorted octahedral geometry. The cobalt cations are linked by single μ-1,3(N,S)-bridging thiocyanate anions into corrugated chains, that are further connected into layers by pairs of μ-1,1(O,O)-bridging 4-methylpyridine N-oxide coligands. The layers are parallel to the bc plane and are separated by the methyl groups of the 4-methylpyridine N-oxide coligands. Within the layers, intralayer hydrogen bonding is observed. [ABSTRACT FROM AUTHOR]

Research concerning coordination polymers has been intense due to their significant variability and structural stability. With this in mind, an ionic neodymium coordination polymer was synthesized, composed of an anionic one‐dimensional polymer interconnected to a cationic three‐dimensional porous polymer, poly[dodecaaquabis(μ‐pyridine‐4‐carbohydrazide‐κ2N:O)bis(μ2‐4‐sulfobenzoato‐κ2O:O′)bis(μ3‐4‐sulfobenzoato‐κ3O:O′:O′′)trineodymium(III)] catena‐poly[aquabis(μ‐pyridine‐4‐carbohydrazide‐κ2N:O)bis(μ2‐4‐sulfobenzoato‐κ2O:O′)neodymium(III)] 4.33‐hydrate, {[Nd3(C7H4O5S)4(C6H7N3O)2(H2O)12][Nd(C7H4O5S)2(C6H7N3O)2(H2O)]·4.33H2O}n. The ligands used were 4‐sulfobenzoate (PSB) and pyridine‐4‐carbohydrazide, popularly known as isoniazid (INH), an antibiotic drug. The compound crystallizes in the monoclinic space group C2/c, with Z = 4. Solid‐state calculations suggest that the crystal structure is mainly stabilized by hydrogen bonds, i.e. O—H...O and N—H...O interactions among the polymers, and by van der Waals interactions involving the organic side chains. This net is tetragonal, 2‐nodal 3,4‐connected, and can be described as the dmd (sqc 528) type. [ABSTRACT FROM AUTHOR]

A new three‐dimensional (3D) coordination polymer, namely, poly[diaqua[μ5‐2,2′‐(1,3,5,7‐tetraoxo‐1,2,3,5,6,7‐hexahydropyrrolo[3,4‐f]isoindole‐2,6‐diyl)diacetato]barium(II)], [Ba(C14H6N2O8)(H2O)2]n, (I), has been synthesized by the microwave‐irradiated reaction of Ba(NO3)2 with N,N′‐bis(glycinyl)pyromellitic diimide {BGPD, namely, 2,2′‐(1,3,5,7‐tetraoxo‐1,2,3,5,6,7‐hexahydropyrrolo[3,4‐f]isoindole‐2,6‐diyl)diacetatic acid, H2L}. The title compound was structurally characterized by single‐crystal X‐ray diffraction analysis and powder X‐ray diffraction analysis, as well as IR spectroscopy. In the crystal structure of (I), the BaII ion is nine‐coordinated by six carboxylate O atoms from five symmetry‐related L2− dianions and one imide O atom, as well as two water O atoms. The coordination geometry of the central BaII ion can be described as a spherical capped square antiprism. One carboxylate group of the ligand serves as a μ3‐bridge linking the BaII cations into a one‐dimensional polynuclear secondary building unit (SBU). Another carboxylate group of the ligand acts as a μ2‐bridge connecting the 1D SBUs, thereby forming a two‐dimensional (2D) SBU. The resulting 2D SBUs are extended into a 3D framework via the pyromellitic diimide moiety of the ligand as a spacer. The 3D Ba framework can be simplified as a 5‐connected hexagonal boron nitride net (bnn) topology. The intermolecular interactions in the 3D framework were further investigated by Hirshfeld surface analysis and the results show that the prominent interactions are H...O (45.1%), Ba...O (11.1%) and C...H (11.1%), as well as H...H (11.1%) contacts. The thermal stability, photoluminescence properties and UV–Vis absorption spectra of (I) were also investigated. The coordination polymer exhibits a fluorescence emission with a quantum yield of 0.071 and high thermal stability. [ABSTRACT FROM AUTHOR]

Two new two‐dimensional (2D) coordination polymers (CPs), namely, poly[diaqua[μ4‐2,2′‐(1,3,5,7‐tetraoxo‐1,2,3,5,6,7‐hexahydropyrrolo[3,4‐f]isoindole‐2,6‐diyl)diacetato‐κ4O:O′:O′′:O′′′]cadmium(II)], [Cd(C14H6N2O8)(H2O)2]n (1), and poly[[tetraaqua[μ4‐2,2′‐(1,3,5,7‐tetraoxo‐1,2,3,5,6,7‐hexahydropyrrolo[3,4‐f]isoindole‐2,6‐diyl)diacetato‐κ4O:O′:O′′:O′′′][μ2‐2,2′‐(1,3,5,7‐tetraoxo‐1,2,3,5,6,7‐hexahydropyrrolo[3,4‐f]isoindole‐2,6‐diyl)diacetato‐κ2O:O′]dizinc(II)] dihydrate], {[Zn(C14H6N2O8(H2O)2]·H2O}n (2), have been synthesized by the microwave‐irradiated reaction of Cd(CH3COO)2·2H2O and Zn(CH3COO)2·2H2O, respectively, with N,N′‐bis(glycinyl)pyromellitic diimide {BGPD, namely, 2,2′‐(1,3,5,7‐tetraoxo‐1,2,3,5,6,7‐hexahydropyrrolo[3,4‐f]isoindole‐2,6‐diyl)diacetic acid, H2L}. In the crystal structure of 1, the CdII ion is six‐coordinated by four carboxylate O atoms from four symmetry‐related L2− dianions and two coordinated water molecules, furnishing an octahedral coordination geometry. The bridging L2− dianion links four symmetry‐related CdII cations into a 2D layer‐like structure with a 3,4‐connected bex topology. In the crystal structure of 2, the ZnII ion is five‐coordinated by three carboxylate O atoms from three different L2− dianions and two coordination water molecules, furnishing a trigonal bipyramidal coordination geometry. Two crystallographically independent ligands serve as μ4‐ and μ2‐bridges, respectively, to connect the ZnII ions, thereby forming a 2D layer with a 3,3‐connected hcb topology. Crystal structure analysis reveals the presence of n→π* interactions between two carbonyl groups of the pyromellitic diimide moieties in 1 and 2. CP 1 exhibits an enhanced fluorescence emission compared with free H2L. The framework of 2 decomposes from 720 K, indicating its high thermal stability. A comparative analysis of a series of structures based on the BGPD ligand indicates that the metal‐ion size has a great influence on the connection modes of the metal ions due to different steric effects, which, in turn, affects the structures of the SBUs (secondary building units) and frameworks. [ABSTRACT FROM AUTHOR]

The application of photo responsive crystals to useful actuation demands a rational design to elicit controllable movement. The [2+2] photocycloaddition reaction triggers mechanical motion using associated photosalient (PS) effects. We herein report a coordination site selective occupation strategy to modulate the arrangement of C=C bonds and thereby tune the PS effect. Replacing or repositioning the donor atom at one end of the linear ligand allowed for a greater level of molecular structural flexibility, facilitating [2+2] photocycloaddition. The distance between photoreactive centres and coordination sites was adjusted by ligand design to regulate PS behaviour. This work suggests new avenues for modulating PS movement to achieve useful motion. [ABSTRACT FROM AUTHOR]

Five compounds, [Zn2(bpe)(BPTA)2(H2O)2] ⋅ 2H2O (1); [Zn(bpe)(BPTA)] (2); [Cd(bpe)(BPTA)H2O] (3); [Cd(BPTA) (bpmh)] ⋅ 2H2O (4); and Cu2(BPTA)2(bpmh)3(H2O)2] ⋅ 2H2O (5) were prepared employing 2,5‐bis(prop‐2‐yn‐1‐yloxy)terephthalic acid (2, 5 BPTA) as the primary ligand and 1,2‐di(pyridin‐4‐yl)ethane (4, 4′ bpe) (1–3) and 1,2‐bis(pyridin‐3‐ylmethylene)hydrazine (bpmh) (4–5) as the secondary ligands. Single crystal studies indicated that the compounds 1, 3 and 5 have two‐dimensional layer structures and compounds 2 and 4 three‐dimensional structures. The luminescence behaviour of the compounds 2 and 3 were explored for the sensing of metronidazole in aqueous medium. The studies indicated that the compounds can detect metronidazole in ppm level both in solution as well as simple paper strips. The Cu compound 5 was found to lose the coordinated water molecule at 100 °C without any structural change. The coordinatively unsaturated Cu‐centre were examined towards the Lewis acidic character by carrying out the Ullmann type C−C homocoupling reaction of the aromatic halide compounds. The compounds, 4 and 5, also have the Lewis basic functionality arising out the =N−N=, aza groups. The bifunctional nature of the coordination polymers (CP) was explored towards the Chan‐Lam coupling reaction between phenyl boronic acid and aniline derivatives in the ethanol medium. In both the catalytic reactions, good yields and recyclability were observed. The present studies illustrated the rich diversity that the transition metal containing compounds exhibit in extended framework structures. [ABSTRACT FROM AUTHOR]

An innovative bitopic phosphoramidite ligand L was proficiently synthesized and subsequently employed in coordination with two distinct metal species (AgI and RhI), leading to the construction of a heterometallic coordination polymer. The catalyst showcased remarkable performance in the hydroformylation of long-chain alkenes, displaying high activity and selectivity with a minimum yield of 90% for aldehydes. Operating as a heterogeneous catalyst, it not only demonstrated outstanding efficacy in facile separation from the product but also maintained a low rhodium loss per catalytic cycle. The catalyst exhibited exceptional stability, remaining high activity and selectivity over 10 successive reuses. Moreover, the RhAgL catalysts exhibit notable isomerization effects on alkenes, which promote the preferential formation of branched aldehydes in the resulting product. The straightforward synthetic strategy employed in preparing this highly effective catalyst introduced an innovative concept for heterogeneous catalysis, offering promising prospects for advancing industrial processes. This remarkable performance indicates the catalyst's potential for sustainable and efficient chemical transformations, highlighting its significance in driving advancements in catalytic technology for a variety of applications in industry. [ABSTRACT FROM AUTHOR]

Four alkaline earth metal-based compounds were synthesized under hydrothermal conditions, using BPTC (benzophenone-3,3′,4,4′-tetracarboxylate) as ligand, and are hereinafter referred to as M-BPTC (M = Mg, Ca, Sr, Ba). These compounds exhibit interesting structural diversity, variable chemical and thermal stability, as well as antimicrobial activity and proton conductivity. The Ca-BPTC (C17H13O12Ca) belongs to the triclinic crystal system, P-1 space group (a = 6.9330 Å, b = 9.8359 Å, c = 14.8717 Å, α = 78.351°, β = 81.043°, γ = 71.696°). The Sr-BPTC (C17H10O11Sr2) crystallized into an orthorhombic crystal system, Pbca space group (a = 6.9945 Å, b = 10.3767 Å, c = 47.882 Å and α = β = γ = 90°) and showed proton conduction up to 55 °C. The compound Ba-BPTC (C17H8O10Ba2) belongs to the triclinic crystal system, P-1 space group (a = 4.39030 Å, b = 11.9969 Å, c = 16.0108 Å, α = 71.6830°, β = 86.2360°, γ = 89.790°). The crystal structure of the compound of Mg2+ with BPTC was not elucidated. The calcium coordination polymer and magnesium compound showed antibacterial activity against Staphylococcus aureus and Pseudomonas aeruginosa and antifungal activity against Candida albicans. [ABSTRACT FROM AUTHOR]

In this study, four new heteronuclear hexacyanoferrate(III) and hexacyanocobaltate(III) complexes, namely, [Cu2(4mpy)2Cu(4mpy)2(EtOH)2Co2(µ-CN)8(CN)4]n (1), [Zn2(4mpy)2Zn(4mpy)2Co2(µ-CN)10(CN)2]n (2), [Cd2(H2O)8Cd(4mpy)2Co2(µ-CN)8(CN)4]n (3) and [Cd3(4mpy)12Fe2(µ-CN)6(CN)6]n (4), were synthesized using 4-methylpyridine (4mpy) ligand. All complexes were investigated using single-crystal X-ray diffraction (SC-XRD), vibration (FT-IR and Raman) spectra and elemental and thermal analysis techniques. In addition, powder X-ray diffraction (PXRD) patterns were performed to verify the phase purity of the complexes. Crystallographic analyses reveal that complexes 1, 2 and 4 exhibit 2D structure while complex 3 exhibits 1D structure. Also, the 3D supramolecular structures of the complexes 1–4 formed through intermolecular C-H···N, O–H···N or O–H···O hydrogen bonding. [ABSTRACT FROM AUTHOR]

In recent perovskite solar cell (PSC) research, copper(I) thiocyanate (CuSCN) is an emerging inorganic hole transport layer (HTL) due to its suitable band gap, matched band edge positions with the perovskite and high stability under ambient conditions. However, being a coordination polymer typically requires sulfide‐based solvents that strongly interact with Cu(I) for dissolution. Dipropyl sulfide (DPS) is generally used where it is very sparingly soluble of about 10–12 mg mL−1, which leads to low surface coverage with pin‐holes on the surface responsible for the generation of defects at the perovskite–HTL interface. In this study, addition of the optimized amount 100 μL of co‐solvent Acetonitrile (ACN) increased the CuSCN dissolution from 10 to 35 mg mL−1. ACN can act as a Lewis‐base making it capable of donating electrons to a Lewis‐acid like Cu+ from CuSCN. ACN is a polar aprotic solvent due to its highly polar CN bond and by adding CuSCN the dipole–dipole interactions can stabilize the CuSCN molecules in solution. The device with architecture (FTO/c‐TiO2/mp‐TiO2/MAPbI3/CuSCN/carbon) showed the higher power conversion efficiency (PCE) of ≈11% with Voc of 1.01 V and Isc 24.65 mA cm−2 showing excellent stability stored under ambient atmosphere which retains 80% of its initial efficiency after 10 days. [ABSTRACT FROM AUTHOR]

Magnetic refrigeration, which utilizes the magnetocaloric effect, can provide a viable alternative to the ubiquitous vapor compression or Joule-Thompson expansion methods of refrigeration. For applications such as hydrogen gas liquefaction, the development of magnetocaloric materials that perform well in moderate magnetic fields without using rare-earth elements is highly desirable. Here we present a thorough investigation of the structural and magnetocaloric properties of a novel layered organic-inorganic hybrid coordination polymer Co4(OH)6(SO4)2[enH2] (enH2 = ethylenediammonium). Heat capacity, magnetometry and direct adiabatic temperature change measurements using pulsed magnetic fields reveal a field-dependent ferromagnetic second-order phase transition at 10 K < T C < 15 K. Near the hydrogen liquefaction temperature and in a magnetic field change of 1 T, a large maximum value of the magnetic entropy change, Δ S M P k = − 6.31 J kg−1 K−1, and an adiabatic temperature change, Δ T ad = 1.98 K, are observed. These values are exceptional for rare-earth-free materials and competitive with many rare-earth-containing alloys that have been proposed for magnetic cooling around the hydrogen liquefaction range. The magnetocaloric effect could allow for more efficient refrigeration compared to traditional vapour compression, however, it requires materials with large magnetocaloric coefficients, and these typically require rare-earths. Herein, Levinsky et al. demonstrate a large magnetocaloric effect in a rare-earth free layered coordination polymer. [ABSTRACT FROM AUTHOR]

Machine learning combined with density functional theory (DFT) enables rapid exploration of catalyst descriptors space such as adsorption energy, facilitating rapid and effective catalyst screening. However, there is still a lack of models for predicting adsorption energies on oxides, due to the complexity of elemental species and the ambiguous coordination environment. This work proposes an active learning workflow (LeNN) founded on local electronic transfer features (e) and the principle of coordinate rotation invariance. By accurately characterizing the electron transfer to adsorption site atoms and their surrounding geometric structures, LeNN mitigates abrupt feature changes due to different element types and clarifies coordination environments. As a result, it enables the prediction of *H adsorption energy on binary oxide surfaces with a mean absolute error (MAE) below 0.18 eV. Moreover, we incorporate local coverage (θ1) and leverage neutral network ensemble to establish an active learning workflow, attaining a prediction MAE below 0.2 eV for 5419 multi-*H adsorption structures. These findings validate the universality and capability of the proposed features in predicting *H adsorption energy on binary oxide surfaces. [ABSTRACT FROM AUTHOR]

Hydrophobic antifouling polymers capable of self‐healing performance are highly desirable for industrial applications. However, the construction of self‐healing, hydrophobic antifouling polymers is challenging considering their complex fouling environments, which are humid in aqueous environment. In this work, a self‐healing hydrophobic polymer containing Fe3+‐catechol coordination applicable to antifouling is synthesized. The hydrophobic fluoroalkyl segments in the polymers formed unique domains dispersed in a polydimethylsiloxane matrix. The as‐synthesized polymers can completely restore their tensile strength, and their self‐healing efficiency is above 90% in both artificial seawater and pure water because of the dynamic Fe3+‐catechol coordination interactions. The as‐synthesized polymer exhibited self‐healing and antifouling properties against common marine bacteria. The colony adhesion and self‐healing processes of the damaged coating in artificial seawater containing marine bacteria are characterized by laser confocal microscopy. This strategy may be useful for the development of future polymeric antifouling materials. [ABSTRACT FROM AUTHOR]

Five coordination polymers constructed from Co(II) salts, N,N'-bis(3-pyridylmethyl)oxalamide (L) and 4,4'-methylenedibenzoic acid (H2MBA), {[Co(L)(MBA)(H2O)]·H2O}n, 1, {[Co(L)(MBA)]·4H2O}n, 2, {[Co(L) (MBA)]·0.25H2O}n, 3, [Co(L)(MBA)(H2O)2]n, 4, and {[Co(L)0.5(MBA)(H2O)2]·CH3OH}n, 5, are reported, which have been structurally characterized by using single crystal X-ray crystallography. Complexes 1 and 4 have the same formula, but differ in the number of coordinated and cocrystallized water molecules, whereas 2 and 3 form a pair of supramolecular isomers with different numbers of cocrystallized water molecules. Complexes 1 and 4 show interdigitated 2D layers with a (64·8·10)(6)-2,4L3 topology, which differ in the ligand conformations of L and bonding modes of MBA2-. Complex 2 shows 2-fold interpenetrated 2D layers with a (64·8·10)(6)-2,4L3 topology and 3 displays a 2-fold interpenetrated 3D framework with a (4·6²) (4·66·8³)-fet topology, whereas 5 is a 1D ladder with a (6²·10)(6)-2,3C1 topology, indicating that the coordination and/or cocrystallization of solvent molecules are important in determining their structural diversity. The structural transformations of 1-4 are also evaluated. [ABSTRACT FROM AUTHOR]

Here, we present a series of Zn(II) and Co(II) coordination polymers containing two types of ligands: sterically rigid terephthalate derivatives (bdc-NO22- and bdc-Br2-) and flexible bis(2-methylimidazolyl) propane (bmip). The combination of two types of ligands allowed us to obtain and characterize both single and mixed-metal compounds by single crystal and powder X-ray diffraction, FT-IR, and elemental analysis. These 4-fold interpenetrated frameworks have a diamond topology and do not reveal any structural transformations despite the presence of a flexible ligand. Luminescence spectra for all the Zn-containing compounds were recorded. All the compounds exhibit a strong dependence of emission maxima on excitation wavelength, which is characteristic of the bmip ligand and is enhanced in coordination polymers. Compound [Zn(bdc-Br)(bmip)] demonstrates bright luminescence with a high quantum yield of 39%. Mixed-metal Zn(II)/Co(II) compounds have redshifted luminescence in comparison to [Zn(bdc-NO2)(bmip)] and compound [Zn0.6Co0.4(bdc-NO2)(bmip)] is characterized by near white emission under 460 nm excitation. [ABSTRACT FROM AUTHOR]

The document is a contents list for the journal "Dalton Transactions: An International Journal of Inorganic Chemistry," published by The Royal Society of Chemistry. It features articles and papers on various topics, including synthetic routes and chemical structural analysis for new Pt(II) metallodrug design and the synthesis and reactivity of air stable Ni(II) complexes. The correction notice in the document acknowledges an error in the original publication of a study on the reactivity of a Lewis superacidic carborane-based compound towards Lewis bases, authored by Libo Xiang, Alexander Matler, Leibo Tan, and Qing Ye. The notice provides the correct page number for the article. [Extracted from the article]

A new cyanido bridged Zn(II)–Mn(II) mixed-metal coordination polymer, {[Zn(μ-L)(μ-CN)2Mn0.5]·(CH3OH)}n (1), has been synthesized by the reaction of Zn(CN)2, Mn(II) salts and a hydrazone ligand (HL = (E)-N′-(phenyl(pyridin-2-yl)methylene)isonicotinohydrazide) in methanol. Compound 1 was characterized using various analytical methods (including elemental analysis, photoluminescence, FT-IR, XRD, SEM, and EDX analyses, and TGA), and its structure was determined by X-ray analysis. These analyses confirmed the formation of a mixed metal Zn(II)–Mn(II) coordination polymer containing both cyanide and hydrazone bridging ligands. This mixed metal coordination polymer exhibits interesting emission spectra by having several emissions via excitation at 230, 270, 375 and 385 nm. The catalytic activity of compound 1 in chemical CO2 fixation was investigated in the presence of epoxides, and the effects of various parameters on its catalytic performance were evaluated. The results of catalytic studies show that compound 1 can efficiently catalyze the chemical CO2 fixation reaction under mild conditions. The amount of co-catalyst, temperature of the reaction, nature of the solvent and also the substituent connected to the epoxide ring are some of the important parameters that have considerable effects on the catalytic activity of 1. [ABSTRACT FROM AUTHOR]