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Five new sesquiterpenes (1-5) along with ten known ones were isolated from the heartwood of Dalbergia odorifrea T. Chen. Their structures were determined by spectroscopic techniques including MS, UV, IR, 1D and 2D NMR. Bioassay results showed that compounds 1 and 9 had inhibitory effect on Candida albicans, and compound 9 exhibited inhibitory effects on Staphylococcus aureus by paper disk diffusion method., (Copyright © 2014 Elsevier B.V. All rights reserved.)

The design of novel energetic compounds constitutes a pivotal research direction within the field of energetic materials. However, exploring the intricate relationship between their molecular structure and properties, in order to uncover their potential applications, remains a challenging endeavor. Therefore, employing multi-molecule assembly techniques to modulate the structure and performance of energetic materials holds immense significance. This approach enables the creation of a new generation of energetic materials, fueling research and development efforts in this field. In this study, a series of coordination compounds are synthesized by utilizing tetranitroethide (TNE) as an anion, which possesses a high nitrogen and oxygen content. The synthesis involves the synergistic modification between metal ions and small molecule ligands. Characterization of the obtained compounds is carried out using various techniques, including single crystal X-ray diffraction, IR spectroscopy, elemental analysis, and simultaneous TG–DSC analysis. Additionally, the energy of formation for these compounds is calculated using bomb calorimetry, based on the heat of combustion. The detonation performances of the compounds are determined through calculations using the EXPLO 5 software, and their sensitivities to external stimuli are evaluated. [ABSTRACT FROM AUTHOR]

Six new dimeric 2-(2-phenylethyl)chromones (1 – 6) were successfully isolated from the ethanol extract of agarwood of Aquilaria filaria from Philippines under HPLC-MS guidance. Compounds 1 – 6 are all dimers formed by linking 5,6,7,8-tetrahydro-2-(2-phenylethyl)chromone and flindersia 2-(2-phenylethyl)chromone via a single ether bond, and the linkage site (C5-O-C8′′) of compound 2 is extremely rare. A variety of spectroscopic methods were used to ascertain their structures, including extensive 1D and 2D NMR spectroscopic analysis, HRESIMS, and comparison with literature. The in vitro tyrosinase inhibitory and anti-inflammatory activities of each isolate were assessed. Among these compounds, compound 2 had a tyrosinase inhibition effect with an IC 50 value of 27.71 ± 2.60 μM, and compound 4 exhibited moderate inhibition of nitric oxide production in lipopolysaccharide-stimulated RAW264.7 cells with an IC 50 value of 35.40 ± 1.04 μM. [Display omitted] • Six new 2-(2-phenethyl)chromone dimers were isolated from agarwood of Aquilaria filaria. • Compound 2 had tyrosinase inhibition effect with an IC 50 value of 27.71 ± 2.60 μM. • Compound 4 exhibited anti-inflammatory activity with an IC 50 value of 35.40 ± 1.04 μM. [ABSTRACT FROM AUTHOR]

Two newly designed heteromultinuclear [CuII4SmIII2] and [CuII2TbIII] bis (salamo)‐based complexes, [{Cu2(L)Sm (NO3)2(μ2‐NO3)(CH3OH)}2]·2CH3OH and [Cu2(L)Tb (NO3)2(μ2‐NO3)][Cu2(L)Tb (NO3)2(μ2‐NO3)(H2O)]·CH3OH, were synthesized and characterized by elemental analyses, Fourier transform infrared (FT‐IR) spectra, ultraviolet–visible (UV–vis) absorption spectra, and X‐ray crystallography. The ultraviolet titration experiments exhibited that the coordination ratio of the ligand, rare earth metal, and transition metal is 1:1:2. In the [CuII4SmIII2] complex, Cu1 atom has a distorted quadrilateral pyramid geometry, whereas Cu2 atom forms a slightly distorted octahedral geometry. The [CuII2TbIII] complex unit cell contains two crystallographically independent and chemically different heterotrinuclear complexes (Molecules A and B). In Molecule A, the Cu1 atom bears a four‐coordinated plane quadrilateral geometry, whereas the five‐coordinated Cu2 atom forms a slightly distorted tetragonal cone geometry. In Molecule B, the five‐coordinated Cu3 and Cu4 atoms possess slightly distorted tetragonal cone geometries. Noncovalent interactions like hydrogen bonding and π···π stacking interactions are operative in construction of supramolecular architectures. The [CuII2TbIII] complex behaves as a catalyst towards oxidative coupling of 2‐AP in MeCN medium. In addition, fluorescence properties of the ligand H4L and its [CuII4SmIII2] and [CuII2TbIII] complexes have also been discussed. [ABSTRACT FROM AUTHOR]

Two heteropolynuclear complexes, namely [Cu2(L)Ce(NO3)3] and [{Cu2(L)Y(NO3)2(μ-AcO)}{Cu2(L)Y(NO3)2(μ-NO3)(CH3OH)}]·4CH3OH, were synthesized through the reaction of a newly synthesized bis(salamo)-based ligand (H4L), Cu(OAc)2·H2O and Ln(NO3)3·6H2O (Ln = Ce and Y), respectively. Single crystal structure analyses showed that the [CuII2CeIII] and [CuII4YIII2] complexes contained similar trinuclear [CuII2LnIII] structures. The difference was that the [CuII4YIII2] complex consisted of two crystallographically independent and chemically different trinuclear complexes with coordination and free solvent molecules. Among the two heteropolynuclear metal complexes, only the [CuII2CeIII] complex showed catecholase activity and benzoxazinone synthase activity under normal temperature and aerobic conditions. For catecholase activity, the calculated Kcat of the [CuII2CeIII] complex was 346.5 h−1, and the Kcat of p-benzoxazinone synthase activity was 9.73 h−1. Compared with the [CuII4YIII2] complex, we speculated that the main reason for the high catalytic function of the [CuII2CeIII] complex is the presence of three nitrate groups coordinated with the central CeIII atom. Evidence from mass spectrometry and cyclic voltammetry curves indicated that there may be heterometallic cooperation, in which CeIII binds to the substrate, while the metallic copper transformed between CuII and CuI through redox reactions. In addition, the catalytic mechanism was inferred through electrospray mass spectrometry and cyclic voltammetry, and fluorescence properties were studied and Hirshfeld surface analyses were also conducted. [ABSTRACT FROM AUTHOR]

Two new sesquiterpenoids (1 and 2), together with two known sesquiterpenoids (3 and 4), were isolated from agarwood originated from Aquilaria sp. Their structures were elucidated by extensive spectroscopic methods including 1D and 2D NMR, IR, HRESIMS, and comparison with the literatures. All compounds were evaluated for cytotoxicity against five human cancer cell lines, but none of them displayed significant activity. [ABSTRACT FROM AUTHOR]

Two new 2-(2-hydroxy-2-phenylethyl)chromones (1‒2), along with three known 2-(2-phenylethyl)chromones (3‒5), were isolated from the agarwood originating fromAquilaria crassnaPierre ex Lecomte.Their structures were determined by the spectroscopic methods including 1D and 2D NMR analysis and comparison with reported data in the literature. All the compounds were isolated from agarwood ofA. crassnafor the first time.Compounds1and2exhibited inhibitory activity against acetylcholinesterase (AChE) with 17.4 ± 0.6 and 15.8 ± 0.7%, respectively, at a concentration of 50 μg/ml. Besides, Compound3expressed antibacterial activities againstRalstonia solanacearumwith diameter of the inhibition zone of 6.80 ± 0.08 mm at a concentration of 10 mg/ml. [ABSTRACT FROM PUBLISHER]

A new 2-(2-phenylethyl)chromone glycoside, 2-[2-(4-glucosyloxy-3-methoxyphenyl)ethyl]chromone (1), was isolated from the high-quality Chinese agarwood “Qi-Nan” originating fromAquilaria sinensis(Lour.) Glig. The structure including the absolute configuration of the sugar moiety was elucidated by spectroscopic techniques (UV, IR, 1D and 2D NMR), MS analysis, PMP-labeling HPLC analysis methods, as well as comparison with literature data. To the best of our knowledge, it is the first time that chromone glycoside was discovered in agarwood, or even in the wholeAquilariaplants. [ABSTRACT FROM PUBLISHER]

By self-assembly of a Salamo-type ligand H2L [H2L = 1,2-bis(3-methoxysalicylideneaminooxy)ethane] with Ni(OAc)2·4H2O, Ce(NO3)3·6H2O, and H2bdc (H2bdc = terephthalic acid), a novel NiII-CeIII heterometallic complex, [{Ni(L)Ce(NO3)2(CH3OH) (DMF)}2(bdc)], was obtained. Two crystallographically equivalent [Ni(L)Ce(NO3)2(CH3OH)(DMF)] moieties lie in the inversion center, and are linked by one bdc2- ligand leading to a heterotetranuclear dimer, in which the carboxylato group bridges the NiII and CeIII atoms. Moreover, the photophysical properties of the NiII-CeIII complex were studied. [ABSTRACT FROM AUTHOR]

Two 5-tetrazolylazo-8-hydroxyquinoline (TTHQ) Zn2+and Mn2+complexes, [Zn(TTHQ)(en)]·2H2O (en = ethylenediamine) (1) and [Mn2(TTHQ)2(H2O)6]·2H2O (2), were synthesized and characterized by single-crystal X-ray diffraction analysis. Stacking (π–π) and hydrogen-bonding interactions are responsible for the stabilization of the supramolecular structures. UV–vis spectral changes and photoluminescent properties of TTHQ,1and2were investigated and a red emission was found. The hydrogen-bonding interaction energies in1and2were calculated using density functional theory at the WB97XD/6-31++G level. [ABSTRACT FROM PUBLISHER]

A new eremophilane sesquiterpene, sporogen AO-2 (1), and a new beyerane diterpene, thecacorin C (2), together with two known compounds, longifoamide-B (3) and methylcholestane-3β,5α,6β-triol (4), were isolated from the stems ofManihot esculenta. The structures of the two new compounds were determined by spectroscopic techniques (UV, IR, MS, 1D, and 2D NMR). Antimicrobial assay showed that compound3possessed modest inhibitory effects onSaphylococcus aureusand methicillin-resistantS.aureus, diameters of inhibition zones of which were 7.5 and 8.0 mm, respectively. Compound4possessed modest inhibitory effect onS.aureus, the diameter of inhibition zone of which was 6.8 mm. [ABSTRACT FROM AUTHOR]

Three new phenolic compounds (1–3) were isolated from the heartwood of Dalbergia odorifera T. Chen. (Leguminosae). Their structures were established based on spectroscopic methods including 1D and 2D NMR (HSQC, COSY, HMBC and ROESY). Compound 2 exhibited cytotoxicity against BEL-7402 tumor cell lines. [ABSTRACT FROM AUTHOR]

A 5,5′-azotetrazole (H2AT)-based K+complex of [K3(AT)1.5(H2O)4] (1) and another 5-azotetrazolyl salicylic acid (H3ASA)-based Cd2+complex [Cd(H2ASA)2(H2O)2] (2) have been synthesized and characterized by single-crystal X-ray diffraction analysis. Complex1shows a 3-D structure formed by two μ7-and μ8-bridging trans-AT2−ligands and μ2-bridging waters linking three kinds of K+ions. Complex2features a 1-D chain structure in which each trans-enol H2ASA−anion is a μ2-bridging ligand with one N(tetrazole) atom and one O(carboxyl) coordinating to two different Cd2+ions. The photochromic and photoluminescent properties for aqueous solutions of1and2were investigated. A 5,5′-azotetrazole (H2AT) based K+complex, [K3(AT)1.5(H2O)4], (1) and a 5-azotetrazolyl salicylic acid (H3ASA) based Cd2+complex, [Cd(H2ASA)2(H2O)2] (2), are reported. [ABSTRACT FROM PUBLISHER]

A new carbazole alkaloid, claulansine K (1), together with six known carbazole alkaloids (2–7), was isolated from the peels of Clausena lansium (Lour.) Skeels. The new compound was elucidated using a combination of 1D and 2D NMR (HMQC, HMBC, COSY, and ROESY) techniques, and HR-EI-MS analyses. Compound 1 showed in vitro α-glucosidase inhibitory activity with the IC50 value of 0.11 mM. Compound 2 exhibited moderate antibacterial activity against Staphylococcus aureus with the diameter of inhibition zone of 14.2 mm. [ABSTRACT FROM AUTHOR]

Tetranuclear zinc(II) citrates with N-heterocycle ligand, [Zn4(Hcit)2(phen)4(H2O)4]·2NO3·10H2O (1) and [Zn4(Hcit)2(bpy)4(H2O)6]·2NO3·12H2O (2) (H4cit?=?citric acid, phen?=?1,10-phenanthroline, bpy?=?2,2?-bipyridine), were synthesized from aqueous solution and characterized by Infrared, Powder X-ray diffraction, fluorescence spectra, and X-ray structural analyses. Complexes1and2are centrosymmetric tetranuclear species with two crystallographically independent Zn(II) ions, which display different coordination geometries, while the citrate ligand shows similar coordination modes and bridges three different Zn ions. In1, the Zn1 is five-coordinate by three oxygens from two citrates and two nitrogens from phen. There exist weak interactions between Zn1 and O4a atom of ?-carboxy group of citrate (Zn1?O4a?=?2.895?Å). Zn2 is six-coordinate by two oxygens from one citrate, two nitrogens from phen, and two water molecules. Zn1 and Zn2 are bridged by one citrate to form a dinuclear unit, which is further extended to a tetranuclear unit. In2, two citrates bridge two pairs of symmetry-related Zn(II) ions into a tetranuclear unit. The structural analyses of1and2indicate that different tetranuclear species are caused by arrangement of citrates with different steric hindrance of N-chelates.1H and13C NMR spectra indicate that2remains coordinated in D2O. Moreover, both1and2show strong fluorescent emission in dilute solution and solid state. Two tetranuclear zinc(II) citrates with N-heterocycle ligand, [Zn4(Hcit)2(phen)4(H2O)4]·2NO3·10H2O (1) and [Zn4(Hcit)2(bpy)4(H2O)6]·2NO3·12H2O (2) (H4cit?=?citric acid, phen?=?1,10-phenanthroline, bpy?=?2,2?-bipyridine), were synthesized from aqueous solution and characterized by Infrared, Powder X-ray diffraction, fluorescence spectra and X-ray structural analyses.1and2show strong fluorescent emission in dilute solution and solid state. [ABSTRACT FROM PUBLISHER]

Three new bisabolane sesquiterpenoids, inonotic acid A (1), 3-O-formyl inonotic acid A (2), inonotic acid B (3), and one new drimane sesquiterpenoid 3α,6β-dihydroxycinnamolide (4), were isolated from the fruiting bodies of mushroomInonotus rickii. Their structures were elucidated by means of extensive spectroscopic methods. Compound4had moderate inhibitory activity on human colon cancer SW480 (IC50 = 20.4 μmol). [ABSTRACT FROM PUBLISHER]

Two new chlamydosporol derivatives, fusarilactone A (1) and fusarilactone B (2), together with nine known compounds (3–11), have been isolated from the crude extract of endophytic fungus Fusarium sp. #001. The structures of new compounds 1 and 2 were elucidated on the basis of extensive spectroscopic methods. Compound 1 showed mild cytotoxicities against three tumor cell lines (SMMC-7721, A-549, and MCF-7). [ABSTRACT FROM AUTHOR]

Cardiac troponin (cTn) is the Ca2+-sensitive molecular switch that controls cardiac muscle activation and relaxation. However, the molecular detail of the switching mechanism and how the Ca2+ signal received at cardiac troponin C (cTnC) is communicated to cardiac troponin I (cTnI) are still elusive. To unravel the structural details of troponin switching, we performed ensemble Förster resonance energy transfer (FRET) measurements and molecular dynamic (MD) simulations of the cardiac troponin core domain complex. The distance distributions of forty five inter-residue pairs were obtained under Ca2+-free and saturating Ca2+ conditions from time-resolved FRET measurements. These distances were incorporated as restraints during the MD simulations of the cardiac troponin core domain. Compared to the Ca2+-saturated structure, the absence of regulatory Ca2+ perturbed the cTnC N-domain hydrophobic pocket which assumed a closed conformation. This event partially unfolded the cTnI regulatory region/switch. The absence of Ca2+, induced flexibility to the D/E linker and the cTnI inhibitory region, and rotated the cTnC N-domain with respect to rest of the troponin core domain. In the presence of saturating Ca2+ the above said phenomenon were absent. We postulate that the secondary structure perturbations experienced by the cTnI regulatory region held within the cTnC N-domain hydrophobic pocket, coupled with the rotation of the cTnC N-domain would control the cTnI mobile domain interaction with actin. Concomitantly the rotation of the cTnC N-domain and perturbation of the D/E linker rigidity would control the cTnI inhibitory region interaction with actin to effect muscle relaxation. [ABSTRACT FROM AUTHOR]

A supramolecular CuII complex, [Cu(L)(H2O)] (H2L: 4,4′,6,6′-tetrachloro-2,2′-[ethylenedioxybis(nitrilomethylidyne)]diphenol), has been synthesized and structurally characterized. X-ray crystallographic analysis shows that the complex is a centrosymmetric mononuclear CuII complex, and the CuII atom is penta-coordinated by two phenolic O atoms and two oxime N atoms from the deprotonated Salen-type ligand, and one oxygen atom from the coordinated water molecule. A self-assembling continual supramolecular structure is formed by intermolecular O3-H3···O2 and O3-H3···Cl1 hydrogen bonds. [ABSTRACT FROM AUTHOR]

Abstract: Phytochemical investigation on the stems of Trigonostemon heterophyllus led to the isolation of a new diterpene, trigonoheterene (1), and a new naphthoquinone, trigonoheterone (2), together with two known compounds, 3,4-seco-sonderianol, (3) and trigonochinene E, (4). Their structures were determined by spectroscopic techniques (UV, IR, MS, 1D and 2D NMR). All compounds were evaluated for cytotoxic activities and antibacterial activities. [Copyright &y& Elsevier]

In this article, the solution-phase reaction of metal iodides with bphx yields two novel organic-inorganic hybrid clusteric halides: [(bphx)3(Pb3I8Br4)] and [(bphx)2(Cu4I8)] (bphx = 1, 6-bis(pyridinium)hexane dication), which are characterized by X-ray crystallography and IR spectroscopy. The title trinuclear compound 1 crystallizes in Orthorhombic, space group Pccn with a = 29.077(10)Å, b = 12.030(4)Å, c = 19.749(7)Å. Tetranuclear oligomer 2 crystallizes in Monoclinic, space group P2(1)/c with a = 10.1630(5)Å, b = 15.2477(7)Å, c = 15.3222(7)Å. Both compounds exhibit unusual supramolecular organization wherein bphx dications reside in the channels as an efficient template. The complex 2 gives a fluorescence center at 567 nm under excitation at 450 nm, which is considered to mainly arise from the [Cu4I8]4- unit. [ABSTRACT FROM AUTHOR]

A new drimane sesquiterpenoid glycoside, named 7-drimen-3β,11-diol 3-O-β-d-glucopyranoside, was isolated from the 95% EtOH extract of the seeds of Antiaris toxicaria (Pers.) Lesch. The chemical structure was completely elucidated using a combination of 1D and 2D NMR techniques (COSY, HMQC, HMBC, and ROESY) and HR-ESI-MS analysis. The compound showed inhibitory activities toward methicillin-resistant Staphylococcus aureus (MRSA), chronic myelogenous leukemia (K562), and human hepatoma (SMMC-7721) cell lines. [ABSTRACT FROM AUTHOR]

Three mononuclear Schiff base copper(II) complexes, [Cu(L1)2] (1), [Cu(L2)2] (2) and [Cu(L3)2] (3) (HL1= 2,4-dichloro-6-[(2-chloro-3-pyridyl)iminomethyl]phenol, HL2 = 2,4-dibromo-6-[(2-chloro-3-pyridyl)-iminomethyl]phenol, HL3 = 2-bromo-4-chloro-6-[(2-chloro-3-pyridyl)iminomethyl]phenol), have been synthesized and characterized by elemental analyses, IR, UV-Vis spectra, and X-ray single crystal diffraction. X-ray structures reveal each crystal unit contains two molecules and the coordination environment around the copper(II) atom is tetracoordinated by two Schiff base ligands, showing a tetrahedron geometry with some distortion. Pairs of intermolecular C-H···X (X = Cl or Br), C-H···N and C-H···O hydrogen bonds form many hydrogen bonding rings and play a crucial role in stabilizing the crystal structures. [ABSTRACT FROM AUTHOR]

A new Co(II) cluster, {[CoL(DMF)]2(OAc)2Co}·2DMF (H2L = 4,4'-dichloro-2,2'-[(1,3-propylene)dioxybis (nitrilomethylidyne)]diphenol), has been synthesized and characterized by elemental analysis, IR spectrum, UV-Vis spectrum, and X-ray diffraction method. The results indicate that the Co(II) cluster consists of three Co(II) ions, two tetradentate (μ-L)2- units, two coordinated μ-acetate ions, two coordinated DMF, and two crystallizing DMF molecules. All the hexa-coordinated Co(II) ions of the Co(II) cluster have a slightly distorted octahedral geometry. The crystal packing of the Co(II) cluster shows that a notable feature of this structure resides in the formation of a novel 2D supramolecular structure through intermolecular C-H···O interaction and weak intramolecular C-H···(Ph) interaction along the b-axes. [ABSTRACT FROM AUTHOR]

Abstract: Four supramolecular complexes [MnL1(H2O)2] (1), {[CoL2(OAc)(H2O)]2Co}·5CH3CH2OH (2), {[NiL3(OAc)(CH3OH)]2Ni}·2CH3COCH3·2CH3OH (3) and {[ZnL2(OAc)]2Zn}·CHCl3 (4), have been synthesized and characterized by elemental analyses, IR, UV–Vis spectra and X-ray diffraction techniques. All the complexes have the trinuclear configuration except for MnII complex being mononuclear configuration. Every trinuclear complex contains two acetate ions coordinate to the three metal ions via a familiar M–O–C–O–M (M=Co, Ni, Zn) coordinated mode. Although complexes 1 and 3 display 1D supramolecular chains, the different coordination environments (mononuclear in 1, trinuclear in 3) provoke divergence in the structures and aggregations of the chain subunits. Complex 2 forms a 3D hydrogen-bonding supramolecular networks possessing a channel composing of six O–H···O hydrogen bonds, while complex 4 exhibits a 2D hydrogen-bonding supramolecular networks with the formation of “grottos” occupied by chloroform molecules through intermolecular hydrogen-bond interactions. The spectral properties of the title complexes have been further discussed in detail. [Copyright &y& Elsevier]

Abstract: Two solvent-induced trinuclear nickel(II) clusters, [{NiL(CH3OH)}2(OAc)2Ni]·2CH3OH (I) and [{NiL(C2H5OH)}2(OAc)2Ni]·2C2H5OH (II), have been synthesized by the reaction of a new Salen-type bisoxime chelating ligand of 5,5′-di(N,N′-diethylamino)-2,2′-[(1,3-propylene)dioxybis(nitrilomethylidyne)]diphenol (H2L) with nickel(II) acetate tetrahydrate in different solvents. Clusters I and II were characterized by elemental analyses, IR spectra, UV–vis absorption spectra, TG–DTA and X-ray diffraction methods. In clusters I (or II), there are two ligand moieties (which provide N2O2 donors), two acetate ions, two coordinated methanol (or ethanol) molecules and two crystallizing methanol (or ethanol) molecules, which result in the formation of three slightly distorted octahedral geometries around Ni(II) ions. Interestingly, nickel(II) ions in the structures of clusters I and II are all six-coordinated geometry, but clusters I and II are grown up in different solvent. Right because of this, solvent effect cause to their different crystal structures. [Copyright &y& Elsevier]

Abstract: Four new solvent-induced Cu(II) complexes with the chemical formulae [{Cu(HL)(CH3OH)}2Cu]·CH3OH (1), [{(Cu(HL))2(CH3CH2OH)2}Cu] (2), [{CuL(H2O)}2Cu2]·2CH3CH2CH2OH (3) and [{(Cu(HL))2(CH3CH2CH2CH2OH)2}Cu] (4), where H4L=6,6′-dihydroxy-2,2′-[ethylenediyldioxybis(nitrilomethylidyne)]diphenol, have been synthesized and characterized by elemental analyses, 1H NMR, FT-IR, UV–Vis spectra, TG-DTA, molar conductances and X-ray crystallography. Complexes 1, 2 and 4 have an elongated square-pyramidal geometry with an unusually long bond from the penta-coordinated Cu(II) centres to the oxygen atoms of the apically coordinated solvent (methanol, ethanol or n-butanol) molecules for the terminal Cu(II) ions, and a square planar geometry distorted tetrahedrally for the central Cu(II) ion. In complex 3, the terminal Cu(II) ions have trigonal bipyramidal coordination geometries constituted by equatorial O2N donor sites, with one oxygen atom from one of the coordinated water molecules and one nitrogen atom from a completely deprotonated L4− ligand unit in the axial positions, and the central Cu(II) ions are in slightly tetrahedrally distorted square planar geometries constituted by four phenoxo oxygen donors from two completely deprotonated L4− ligand units, and these form a tetrametal Cu–O–Cu–O–Cu–O–Cu–O eight-membered ring. These four complexes exhibit strong hydrogen bonding interactions in the solid state. Moreover, co-crystallizing n-propanol molecules link two other adjacent complex molecules into a self-assembled infinite 2D supramolecular structure via the intermolecular hydrogen bonds in complex 3. [Copyright &y& Elsevier]

Abstract: Polycrystalline BiFeO3 thin films have been deposited on fluorine doped tin oxide substrates successfully through a modified chemical solution deposition process based on using N,N-dimethylformamide as solvent. Structural analyses show that, N,N-dimethylformamide is beneficial to reduce the structural strain, and hence rhombohedral BiFeO3 films rather than the conventional pseudocubic ones were obtained. Absorption spectrum indicates that the modified process derived rohombohedral BiFeO3 has a narrower band gap (2.54eV) than that of the conventional process derived pseudocubic BiFeO3 (2.76eV). The BiFeO3 shows good photovoltaic properties with indium tin oxide as top electrode. The short circuit current density and open circuit voltage of the heterojunctions are measured to be 0.13mA/cm2 and 0.65V, respectively, much higher than the reported values for the conventional process derived pseudocubic BiFeO3 based heterojunctions. Our results indicate that the modified process derived rhombohedral BiFeO3 can induce higher photovoltaic effect compared with the conventional process derived pseudocubic counterpart. [Copyright &y& Elsevier]

Three 5,5′-azotetrazolate based Zn(ii) and Ni(ii) complexes exhibit novel supramolecular structures and emit multi-photoluminescence under laser excitation and the multi-photoluminescence promises a multi-channel signal photoluminescent material. [ABSTRACT FROM AUTHOR]

Abstract: An unprecedented linear supramolecular manganese(III)-lithium(I) coordination polymer, [MnIIIL(OH)2LiI] n , has been prepared and structurally characterized. The polymer is a one-dimensional infinite Mn(III)–O–Li(I) chain supramolecular structure formed by intermolecular O–H···O and O–H···Cl hydrogen bonds and π–π stacking of neighboring benzene rings. [Copyright &y& Elsevier]

The title compound, C23H15F6NS2 is a new non-symmetric photochromic dithienylethene. The mol­ecule adopts a photoactive anti­parallel conformation, the distance between the two reactive C atoms being 3.552 (6) Å. The dihedral angles between the cyclo­pentene ring and the two thio­phene rings are 44.0 (5) and 45.8 (5)°. [ABSTRACT FROM AUTHOR]

In the title compound, C19H17ClN2O2, all non-H atoms except for the benzyl substituent are coplanar to within 0.044 Å. [ABSTRACT FROM AUTHOR]

Three new 2-(2-phenylethyl)chromone derivatives ( 1 – 3 ), together with thirteen known ones ( 4 – 16 ), were isolated from the EtOAc extract of Chinese agarwood induced by artificial holing, originating from Aquilaria sinensis (Lour.) Gilg (Thymelaeaceae). The chemical structures of the new compounds were identified by spectroscopic techniques (UV, IR, MS, 1D and 2D NMR). Compounds 1 , 6 , 15 and 16 exhibited inhibitory effects on Staphylococcus aureus , and compounds 15 and 16 showed inhibitory effects on Ralstonia solanacearum . Compounds 1 – 3 , 7 , 9 , 11 , 12 , 15 and 16 exhibited acetylcholinesterase inhibitory activity. A possible biogenetic pathway of compounds 1 – 16 was proposed to show the relationships between diepoxy-tetrahydro-2-(2-phenylethyl)chromones, epoxy-tetrahydro-2-(2-phenylethyl) chromones, tetrahydro-2-(2-phenylethyl)chromones, and 2-(2-phenylethyl)chromones of the flidersia type, the four main types of 2-(2-phenylethyl)chromones found in agarwood, on the basis of their appearances in different stage of agarwood formation. [ABSTRACT FROM AUTHOR]

• A new salamo-like fluorescence sensor, EAMS, was developed that can be used for highly sensitive detection of ClO− and SCN− by ratiometric fluorescence. • The sensor EAMS has excellent reproducibility and can be recycled at least five times. • During the reversible detection of analytes by the sensor EAMS , the environmental contamination by these two ions is eliminated by redox interaction between ClO− and SCN−. It is widely acknowledged that ClO− and SCN− can have a deleterious influence on the environment and organisms. As a result, novel approaches for detecting ClO− and SCN− are urgently required. Herein, a new Salamo-like fluorescence sensor (denoted as EAMS) was synthesized, and its high sensitivity and rapid recognition of ClO− and SCN− were achieved through the cleavage and generation of Schiff base (imine) bonds in its molecular structure. Upon addition of ClO−, the fluorescence intensity of the sensor EAMS decreased continuously at 395 nm. Notably, when introducing SCN−, the fluorescence intensity of the sensor EAMS was recovered. The sensor EAMS can sensitively and selectively detect ClO− and SCN− with a detection limit of 2.46 nM and 3.27 nM, respectively. Moreover, the sensor EAMS has excellent reversibility and regeneration, effectively reducing the burden on the environment. Tests in actual water samples also confirmed that the sensor EAMS could be used in the real environment, and has the characteristics of fast response, high selectivity, and high sensitivity. As an innovative, sensitive and low-cost sensor, the sensor EAMS has a good application prospect in pollution detection and pathological research of clinical diseases. [Display omitted] [ABSTRACT FROM AUTHOR]

• The first salamo-type mixed-ligand metal(II) polymer was synthesized and characterized structurally. • The interaction forces existing within the polymer molecules were investigated by relevant theoretical calculations. • The antimicrobial activities of the two ligands and their polymer were investigated. In this work, a copper(II) coordination polymer [Cu 2 (L1)(L2)(NO 3)] n ·nCH 3 OH (Cu(II)-CP) with different structures of mixed salamo-type ligands was constructed for the first time. Single crystal X-ray diffraction analysis showed that the Cu(II)-CP asymmetric unit consists of two copper(II) atoms, fully deprotonated (L1)−, (L2)2− ligand units, one NO 3 − anion and one molecule of crystallized methanol. The two metallized ligand units are bridged by two oxygen atoms of NO 3 − to form unique mixed-ligand copper(II) coordination polymer. In addition, the six coordination atoms around the two Cu(II) atoms are all arranged in a distorted octahedral geometry. In the molecular structure of Cu(II)-CP , neighbouring molecules interact through intermolecular hydrogen bonds to form a two-dimensional supramolecular structure. Intermolecular interactions and molecular stability were further investigated by Hirshfeld surface analysis and other theoretical calculations. Finally, the antimicrobial activities of both ligands and Cu(II)-CP were investigated and found to exhibit excellent antibacterial activities. [Display omitted] A Cu(II) coordination polymer [Cu 2 (L1)(L2)(NO 3)] n ·nCH 3 OH with salamo-type mixed ligands was synthesized for the first time. The structure of the polymer was characterized and the intramolecular forces were studied through theoretical calculations. In addition, the antimicrobial activities of the two ligands and their polymer were investigated. [ABSTRACT FROM AUTHOR]

Two newly designed fluorescent complexes, [Zn(L)(MeOH)]·CH 2 Cl 2 ( 1 ) and [{NiL(MeOH)( μ -OAc)} 2 Ni]·4CH 2 Cl 2 ( 2 ) based on a coumarin-containing N 2 O 2 chelating ligand H 2 L have been synthesized and characterized by elemental analyses, IR and UV–Vis spectra, fluorescence spectra and X-ray crystallography. Complex 1 includes one Zn(II) atom, one completely deprotonated (L) 2− unit, one coordinated methanol molecule and one crystalling dichloromethane molecule, and forms an infinite 2D supramolecular network. While complex 2 contains three Ni(II) atoms, two completely deprotonated (L) 2− units, two μ 2 -acetate ions, two coordinated methanol molecules and four crystalling dichloromethane molecules, and possesses an infinite 3D supramolecular structure. The fluorescence titration experiment is used to characterize fluorescence properties of complexes 1 and 2 . The normalized fluorescent spectra show clearly that complexes 1 and 2 have favorable fluorescent emissions in different solvents. [ABSTRACT FROM AUTHOR]

• Solvent-driven self-assembly of two novel homopolynuclear Cu(II) complexes 1 and 2 were synthesized and characterized structurally. • The influence of the various solvent molecules and the counteranions make it form tetra-nuclear dimerization structure in complex 2 , where two [Cu 2 (HL)Cl] metallized ligand units were bridged by two μ 2 -chloride ions. • DFT calculations, ESP studies and Hirshfeld surfaces of complexes 1 and 2 were investigated. Two novel di- and tetra-nuclear Cu(II) complexes, [Cu 2 (HL)Cl 2 (MeOH)]·MeOH (1) and [Cu 4 (HL) 2 Cl 2 (μ 2 -Cl) 2 ]·4EtOH·H 2 O (2) (where H 3 L= bis(salamo)-based ligand) have been synthesized, and structurally characterized by elemental analysis, infrared and electronic absorption spectroscopy. The molecular structures of complexes 1 and 2 were defined by using single crystal X-ray diffraction experiment. The structural results indicated that complexes 1 and 2 have a close comparable [Cu 2 (HL)Cl 2 ] unit in the unit cell where the ligand acts as a two-compartmental species chelating the metal ions Cu1 and Cu2. However, in complex 2 , the [Cu 2 (HL)Cl 2 ] complexes are paired in a centrosymmetric fashion to form a tetra-nuclear arrangement, connected by μ 2 -bridging chlorides. The observed different nuclearity is likely induced by the different solvent molecules used in the syntheses, methanol and ethanol in complexes 1 and 2 , respectively. A methanol molecule participates in coordination of complex 1 , while ethanol species in complex 2 is rather distant from one of the Cu(II) ions (ca 2.82 Å). The molecular frontier orbitals HOMO and LUMO of the complexes were analyzed by DFT calculations, and the results showed that the energy gaps of complexes 1 and 2 are particularly small compared to H 3 L, which may be caused by the combination of the orbitals of the central atoms and the donor atoms. The reaction sites of the ligand H 3 L with the metal Cu(II) were analyzed by ESP studies, and the results showed that the experiments were in agreement with the theory. Finally, Hirshfeld surfaces analyses were performed to quantitatively show various weak interactions of complexes 1 and 2. Two novel homopolynuclear Cu(II) complexes [Cu 2 (HL)Cl 2 (MeOH)]·MeOH (1) and [Cu 4 (HL) 2 Cl 2 (μ 2 -Cl) 2 ]·4EtOH·H 2 O (2) from a new bis(salamo)-based ligand H 3 L have been synthesized and characterized structurally. [Display omitted] [ABSTRACT FROM AUTHOR]

An aldehyde-added salamo-type proportional probe AA-TNS has been developed to selectively identify CN− ions through fluorescence turn-on, accompanied by a conversion from closed to extended structure during the detection process. [Display omitted] • An aldehyde-appended salamo-type optical probe AA-TNS is developed. • The probe AA - TNS could specifically detected CN− ions by proportional response. • Interestingly, theoretical calculations show that the molecular structure has undergone a transformation from a closed to an extended form. In this work, an aldehyde-appended salamo-type optical probe AA - TNS was synthesized for high-efficiency detection of cyanide ions. Spectral experiments indicated that the probe AA - TNS exhibits a proportional fluorescence response to cyanide ions before/after the detection reaction, accompanied by a remarkable fluorescence turn-on. The probe AA - TNS followed an induced dehydrogenation sensing mechanism, with fast response time and excellent sensitivity. Most importantly, the theoretical calculation revealed that the molecular structure has undergone a transformation from a closed to an extended form, which may be one of the important reasons for the luminescence. This was slightly different from the previously reported probe molecules, which provides some enlightenment for future exploration of salamo-type optical probes. The superior recyclability of the probe molecule was also proved by spectral data and solution fluorescence. Moreover, the probe AA - TNS could directly distinguish cyanide ions in liquid environment and solid-state contact. [ABSTRACT FROM AUTHOR]

Through hydrothermal reactions, 4,4′-bipyridine (bpy) co-ligands firstly was introduce to CdII-H2FDC system (H2FDC=9-fluorenone-2,7-dicarboxylic acid), generating a new coordination polymer {[Cd2(FDC)2(bpy)]∙H2O}n (1). Compound 1 has a pillar-layer 2-fold interpenetrating pcu network, based on the square-grid tetranuclear [Cd4(COO)8] units. Interestingly, 1 shows a blue-shifted photoemission, as well as enhanced fluorescence lifetime compared with the pure H2FDC ligand. [ABSTRACT FROM AUTHOR]

Abstract: A series of novel pyrazolo[1,5-a]pyrazin-4(5H)-one derivatives with hydrophilic group was synthesized under general heating condition and microwave-assisted condition. The structures of compounds were determined by IR, 1H NMR and HRMS, moreover, representative crystal structures were characterized by using X-ray diffraction analysis. Preliminary biological evaluation showed that some compounds could inhibit the growth of A549, H322 and H1299 cells in dosage dependent manners. The compounds could inhibit growth of A549, H322 and H1299 cells in different mechanism. Compounds 3e–h inhibited growth of A549 cells by inducing a strong G1-phase arrest. Whereas these compounds inhibited growth of H1299 and H322 cells by inducing apoptosis. [Copyright &y& Elsevier]

Abstract: Two H2bta supramolecular complexes, [Fe(bpy)2(bta)]·6H2O (1) and [Cu(Hbta)2]·4H2O (2) (bpy=2,2′-bipyridine, H2bta=bis(tetrazoly)amine), have been synthesized and characterized by single crystal X-ray diffraction analysis. In mononuclear complex 1 a well-resolved water chain formed by hydrogen-bonding interactions has been observed, while 2 possesses a 1D spiral chain structure. The cyclic voltammogram (CV) of H2bta ligand and 1 have been investigated and the E p =−0.308V for H2bta ligand and E p =−0.365V for 1 may be attributed to the oxidation process of bta− −e→bta and the negative value of E p show the H2bta can act as a good reducing ligand. [Copyright &y& Elsevier]