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This study presents a comprehensive investigation into the preparation of functionalized polypropylene (PP) with different functional groups, such as amino-, hydroxyl-, acetamido-, and carboxyl-groups, utilizing efficient C –H insertion capability of sulfonyl azide (SA) compounds with the functional groups. The reactive melt mixing of PP and the SA compounds was performed at temperatures determined by the decomposition temperatures of the SA groups, followed by purification processes to remove unreacted SA compounds, confirming the establishment of stable covalent linkages between the SA compounds and PP chains. Grafting efficiency (GE) values were determined using FT-IR spectroscopy, showcasing efficient grafting of the SA compounds onto PP chains with GE values ranging from 60 % to 70 %. Remarkably, SA compound with carboxyl functional group exhibited an exceptionally high GE value of ∼90 %, likely attributed to its electron-withdrawing carbonyl group. XRD analyses, thermal analyses, morphological analyses of cryogenically fractured modified PPs and mechanical property analyses revealed successful incorporation of SA compounds into PP chains with relatively low sensitivity of the crystal structure of the modified PPs to the incorporated SA compounds. Hydrophilicity assessments revealed improved paint adhesion capabilities of the modified PP surfaces, highlighting the potential for the tailored surface modification strategies to enhance material characteristics. [Display omitted] • A method for introducing functional groups onto PP is demonstrated. • Sulfonyl azide compounds with various functional groups are used. • The method achieves high grafting efficiency values ranging from 60 % to 90 %. • The PPs exhibit enhanced hydrophilicity and improved paint adhesion capabilities. • The potential of this method for tailoring surface properties of PP is highlighted. [ABSTRACT FROM AUTHOR]

• A novel series of triazole, sulfonamide and sulfonyl urea derivatives of N -acylhomoserine lactones (HSL) have been prepared. • These novel molecules were screened against Chromobacterium violaceum ATCC 12472 for their quorum sensing inhibitory (QSI) activity. • Among them, compounds 6, 7 and 14 showed comparable antibacterial activities with reference to penicillin and streptomycin as 37.5 µg/mL, while compounds 7, 13 and 17 exhibited promising QSI activity. Triazole, sulfonamide and sulfonyl urea derivatives of N -acylhomoserine lactones (AHLs) have been prepared from homoserine lactone hydrobromide which in turn is derived from l -methionine. The molecules were screened against Chromobacterium violaceum ATCC 12472 for their quorum sensing inhibitory (QSI) activity. Among them, compounds 6, 7 and 14 were exhibited comparable antibacterial activities with reference to penicillin and streptomycin as 37.5 µg/mL, while compounds 7, 13 and 17 exhibited promising QSI activity. These compounds represent a synthetically accessible class of AHL analogs could find utility to improve their potency. [Display omitted] [ABSTRACT FROM AUTHOR]

In recent years, our group has been committed to develop a series of novel spiro-molecules, i.e. carbonyl-containing spiro[fluorene-9,9′-phenanthren]− 10′-one, 5 H -spiro[benzo[2,1-b:3,4-b′]dithiophene-4,4′-cyclopenta[2,1-b:3,4-b′]dithiophen]− 5-one and sulfonyl-containing spiro[fluorene-9,9′-thioxanthene] 10',10'-dioxide, as these molecules have advantages of simple synthesis, low production cost, outstanding thermal stability, high charge mobility, etc. Several derivatives containing spiro[fluorene-9,9′-phenanthren]− 10′-one, 5 H -spiro[benzo[2,1-b:3,4-b′]dithiophene-4,4′-cyclopenta[2,1-b:3,4-b′]dithiophen]− 5-one and spiro[fluorene-9,9′-thioxanthene] 10',10'-dioxide as core moieties were applied in perovskite solar cells, dye-sensitized solar cells, organic light-emitting diodes. Four types of hole transporting materials, namely Yih- , MS- , YLC- and LY- series, were applied in perovskite solar cells, achieving power conversion efficiencies ranging from 16% to 21%. We introduced these spiro-structured moieties into photosensitizer RY- and YS- series in dye-sensitized solar cells as these spiro molecules are bulky in size, achieving power conversion efficiencies ranging from 7.19% to 8.66% (one sun) and 24.45–26.19% (dim light). Furthermore, aside from their application in perovskite technology, the bifunctional MS -series also serves as a host material for organic light-emitting diodes, attaining an impressive external quantum efficiency of 27.1% (used as the host for the PO-01 yellow emitter). [Display omitted] ● Spiro-based materials applied in PSCs, DSSCs, OLEDs. ● Novel spiro-HTM has a D-A-D structure and is cost-effective and simplifies the synthesis process. ● Spiro-based materials improved solubility, excellent charge mobility, and efficient stacking. [ABSTRACT FROM AUTHOR]

[Display omitted] In this study, we present the discovery and pharmacological characterization of a new series of 6-piperazinyl-7-azaindoles. These compounds demonstrate potent antagonism and selectivity against the 5-HT 6 receptor. Our research primarily focuses on optimizing the lead structure and investigating the structure–activity relationship (SAR) of these compounds. Our main objective is to improve their activity and selectivity against off-target receptors. Overall, our findings contribute to the advancement of novel compounds targeting the 5-HT 6 receptor. Compound 29 exhibits significant promise in terms of pharmacological, physicochemical, and ADME (Absorption, Distribution, Metabolism, and Excretion) properties. Consequently, it merits thorough exploration as a potential drug candidate due to its favorable activity profile and successful outcomes in a range of in vivo experiments. [ABSTRACT FROM AUTHOR]

A new sulfonamide-derived prophane sulfonyl hydrazone compounds: 2-hydroxy- acetophenoneprophanesulfonylhydrazone (afpsh) , 5-Cl-2-hydroxyacetophenoneprophane sulfonylhydrazone (5-Clafpsh) , 3,5-di-tert-butyl-2-hydroxybenzaldehydeprophanesulfonyl hydrazone (3,5tbsalpsh) and their Pd(II) complexes were synthesized. The characterization of all compounds was characterized by 1H NMR, 13C NMR, FT-IR, Mass spectral data, elemental analysis and magnetic susceptibility measurements. The crystal structure of afpsh was determined by single crystal X-ray diffraction methods. 1H and 13C shielding tensors of afpsh were calculated with GIAO/DFT/B3LYP/6–311++G(d,p) methods in DMSO. Molecular electrostatic potential surface and frontier orbital analysis were also carried out. HOMO-LUMO energy gap was calculated which allowed the calculation of relative reactivity descriptors like chemical hardness, chemical inertness, chemical potential, nucleophilicity and electrophilicity index of all compounds. It has been observed that the calculated band gaps for Pd (II) complexes are much smaller than ligands. The microbiological effect of ligands and Pd(II) complexes were tested against six human pathogenic bacteria (three Gram-positive and three Gram-negative strains) by using microdilution (as MICs) and disc diffusion (as mm zone) methods. It was found that all compounds, in particular Pd (II) complexes, were more active than sulfonyl hydrazones. Image 1 • Novel Pd(II) complexes with sulfonyl hydrazones were synthesized. • Single crystal X-ray studies revealed the structure of the afpsh. • The minimum inhibitory concentration of the sulfony hdrazone and Pd(II) complexes against bacterial strains was determined. • The Pd(II) compexes of sulfonyl hydrazone emerged as good bacterial inhibitors. • Bioactivity studies show that the Pd(II) complex can interact with in vitro. [ABSTRACT FROM AUTHOR]

An efficient copper-catalyzed bromofluoroalkylation of the double bond in readily available allylcarboranes with fluoroalkanesulfonyl bromides is reported. Due to simplicity and efficiency, this method allows the preparation of a variety of fluorinated carborane derivatives in good overall yields. Substitution reactions of bromine for some prepared compounds was shown to proceed readily providing further carborane functionalization. Fluoroalkanesulfonyl bromides, R F SO 2 Br, R F = CF 3 , CF 2 CO 2 Et, CF 2 CF 2 OCH 3 , were used for addition of fluoroalkyl groups to the double bonds of allylcarboranes. These synthetic transformations were smoothly proceeded in good yields using the copper-catalysis approach to afford a variety of bromofluoroalkyl-containing target molecules. Nucleophilic substitution of the bromo substituent in some prepared compounds was shown to lead to further diverse carborane functionalization. [ABSTRACT FROM AUTHOR]

The HBV core protein has multiple essential functions in the HBV life cycle to enable chronic HBV infection. Herein is described the SAR exploration of NVR 3-778, the first clinical compound in the sulfonyl carboxamide class. The HBV core protein has multiple essential functions in the HBV life cycle to enable chronic HBV infection. The core protein oligomerizes to form the viral capsid, and modulation of the HBV capsid assembly process has shown clinical efficacy in early clinical trials. Herein is described the SAR exploration of NVR 3-778, the first clinical compound in the sulfonyl carboxamide class. [ABSTRACT FROM AUTHOR]

• i -PL selectivity has a positive relationship with the charge density of metal ion. • i -PL selectivity has a negative relationship with the reduction potential of alcohol. • Lu(OTf) 3 showed the best catalytic activity in 2-propanol media. • 100% FF conversion and 52.8% i -PL yield were achieved at 190 °C within 45 min. Biochemicals and biofuel derived from biomass conversion have received much attention over past decades. Alkyl levulinates are considered as promising building block chemicals and green fuel additive. This work presents a facile and efficient catalytic strategy for one pot cascade conversion of furfural to alkyl levulinates over rare earth metal trifluoromethanesulfonates (RE(OTf) 3) in alcohol without external H 2. Experimental results demonstrate that RE(OTf) 3 binds to the alcohol ((OTf) 3 -RE-O(H)R), possessing both Brønsted acid and Lewis acid, plays a key role for this cascade process. Meanwhile, the selectivity of alkyl levulinate is closely related to charge density of selected metal ion and the reduction potential of the selected alcohol. Among various tests, Lu(OTf) 3 , possessing the greatest charge density, exhibits the best catalytic activity in the lowest reduction potential of 2-propanol. 100% furfural conversion and 52.8% ispropanyl levulinate yield can be achieved at 190°C within 45 min. This catalyst can be recycled five times by direct vacuum distillation and regenerated by oxidative elimination of formed humins. Besides, a plausible reaction mechanism is also proposed. Lu(OTf) 3 is an efficient one-arrow-two-hawks catalyst for one pot cascade conversion of furfural to isopropyl levulinate in 2-propanol media. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] The reactions of N -(benz[ d ]oxazol-2-yl)- or N -(benzo[ d ]-thiazol-2-yl)-substituted carbothioamides with sulfonyl azides proceed as replacement of thioxo substituent by the sulfonylimino group to afford the corresponding N' -sulfonylated amidines. Acetic acid thioamides react smoothly upon boiling in ethanol, while for thioamides of trifluoroacetic and benzoic acids heating to 80–90 °C was required. Among hybrid molecules thus prepared, bacteriostatic-, bactericidal- and fungistatic-active against S. aureus and C. albicans representatives were found. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Strictly ordered scission and formation of a few bonds are attained in one flask. • Traditional S and new Rh chemistries elegantly collaborated to yield a new field. • Sulfur magic between its two exchangeable states leads an intriguing bond behavior. • Versatile unsaturated piperidines with N -sulfonyl protection are readily accessible. Abstract When 4-[3-(methanesulfinyloxy)propyl]-1-(arenesulfonyl)-1,2,3-triazoles were treated with rhodium catalysts of the type Rh 2 (RCO 2) 4 , a new intramolecular cyclization took place to afford 2,3-didehydro-1-(arenesulfonyl)-3-(methanesulfonyl)piperidines in good yields. This reaction most likely proceeds via a new reorganization of bonds in the same molecule, consisting of the addition of the sulfur atom of sulfinate ester to the α-(sulfonylimino)carbene moiety generated from the sulfonyltriazole, followed by the counter attack of the sulfonylimino nitrogen to the carbon bearing the oxygen terminus of sulfinate ester. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Cu-catalyzed aerobic oxidative coupling of sulfonyl hydrazides and amines was achieved. • Aliphatic sulfonyl hydrazides underwent the present oxidative coupling efficiently. • The developed coupling was effective on a larger scale. • The plausible mechanism was proposed on the basis of several control experiments. Abstract An environmentally friendly route for sulfonamides has been developed. The oxidative coupling of sulfonyl hydrazides and amines was catalyzed by CuBr 2 to produce various sulfonamides with the water and nitrogen gas as byproducts. Preliminary experiments revealed that the sulfonyl radical is likely to be involved in the reaction mechanism. [ABSTRACT FROM AUTHOR]

Abstract The electrochemical property of a silicon electrode in a half-cell was investigated using the mixture of monoglyme-based solvents and lithium bis(trifluoromethanesulfonyl)amide (LiTFSA) with 2:1 stoichiometry. The solvents used in this study are monoglyme (G1), 1,2-diethoxyethane (DEE), 1,2-dibutoxyethane (DBE), and 1,2-dimethoxypropane (P-G1). When Li (DEE) 2 or Li(P-G1) 2 was used, the cell retained ca. 20% capacity at a rate of 3 C, while the other samples showed almost no capacity under the same conditions. Raman spectroscopy measurement revealed that Li+ exists as two forms in the mixture, that is, a solvent shared ion pair (SSIP) [ Li+ ··· solvent ··· TFSA– ] and a contact ion pair (CIP) [ Li+ ··· TFSA– ]. According to the spectroscopic analysis, SSIP is the dominant species for Li (DEE) 2 and Li(P-G1) 2 , and CIP for Li (G1) 2 and Li (DBE) 2. The order of the rate property was Li(P-G1) 2 ∼ Li (DEE) 2 > Li (DBE) 2 ∼ Li (G1) 2 , which is almost consistent with the stability of free energy levels of Li+ in the respective monoglymes against CIP Li+ ··· TFSA– evaluated from the Raman spectra. Graphical abstract Image 1 Highlights • Monoglyme-based solvent can be a good electrolyte for Li-ion batteries. • Raman spectroscopy measurement revealed the form of Li+ in the electrolyte. • The rate property depends on the stability of Li+–solvent–anion in the electrolyte. [ABSTRACT FROM AUTHOR]

Highlights • Scarce toxicology study about PFASFs. • Non-covalent interactions between HSA and PFASFs were proved. • The association constants between HSA and PFASFs were determined. • The binding numbers of PFASFs on HSA were measured by mass spectrometry. Abstract Perfluorooctane sulfonyl fluoride (PFOSF) has been defined as persistent organic pollutant in the Stockholm Convention in 2009. Currently PFOSF and its substitutes (structural analogues in which octyl group is substituted for other aliphatic chains) are still scarcely studied. HSA is a main carrier for drugs in blood, and the influence of exogenous compounds including pollutants on HSA is of particular interest. In this work, the binding sites of HSA to Perfluoroalkane sulfonyl fluoride (PFASFs) were determined by fluorescence technique. The results demonstrated that PFASFs competitively bind to HSA at Sudlow's site I against warfarin and at Sudlow's site II against dansyl-proline and the related association constants were determined. The association constants of PFOSF, perfluorohexane sulfonyl fluoride (PFHSF) and perfluorobutane sulfonyl fluoride (PFBSF) were determined to be 2.59 × 10−3 μM-1, 4.65 × 10−3 μM-1 and 2.85 × 10−3 μM-1 at Sudlow's site I and 8.68 × 10−4 μM-1, 3.43 × 10−2 μM-1 and 1.92 × 10−2 μM-1 at Sudlow's site II, respectively. The results showed that PFASFs can bind tightly to HSA and thus migrate to all parts of the body through vascular system. Non-covalent interaction between HSA and PFASFs was confirmed with tryptic digestion experiment. The mass spectra results indicated that other binding sites of HSA are also involved in the binding of PFHSF and PFBSF. The total binding numbers of PFOSF, PFHSF and PFBSF on HSA are 2, 6 and 3, respectively. [ABSTRACT FROM AUTHOR]

Abstract Regioselective hydroxysulfenylation of unactivated C C double bonds was reported. Using FeBr 3 -bpy as the catalyst, Na 2 S 2 O 8 as the oxidant, and sulfonyl hydrazides as the sulfenyl sources, hydroxysulfenylation of unfunctionalized olefins proceeded readily, giving a variety of β-hydroxysulfides in moderate to good isolated yields. Graphical abstract Image 1 [ABSTRACT FROM AUTHOR]

Abstract A highly reactive intermediate N- sulfonyl acetylketenimine was generated from an ynone-participated CuAAC/ring-opening method. Its unique structure allowed it to react with aryl carboxylic acids to give N -aroylsulfonamides via a novel Mumm-type rearrangement. Graphical abstract Image 1 [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • H 2 plasma removes oxygen groups but not the sulfonyl and sulfonic groups. • Water treatment + H 2 plasma treatment removes 60% of oxygen and 100% of sulfur. • This methodology removes as much oxygen as NaBH 4 but is simpler, faster and cleaner. • The oxygen remaining after H 2 plasma reduction forms labile surface groups. • Three GOs were tested rendering similar results. Abstract We report the reduction of GO by hydrogen cold plasma as an effective alternative to the usual chemical (with harsh reducing agents) or physical (through high-temperature treatments) methods. The hydrogen plasma is generated through microwave radiation and the reduction is performed barely above room temperature, avoiding structural degradation of the graphene oxide. Three commercial GOs, with several oxygen and sulfur contents, have been used in this study. As a consequence of the exposure to the hydrogen plasma, the oxygen content is decreased in large extent while sulfur is scarcely removed. Thus a two-stage methodology consisting of a simple water treatment under reflux conditions of GO (to remove sulfur) and further treatment with H 2 plasma is proposed. The combination of both steps allows the total elimination of sulfur while achieving very high degrees of reduction, lowering the initial oxygen content by more than 60%. These degrees of reduction are comparable to those obtained when the reduction is carried out by using the standard procedure with NaBH 4 on the same materials. The reduction with hydrogen plasma clearly shows advantages over the conventional reduction procedures due to its simplicity: no chemicals or high temperatures are needed, and the procedure is very fast. [ABSTRACT FROM AUTHOR]

Abstract In this paper, p -toluenesulfonamide,N,N′-1,3-propanediylbis ( ptspr ) and [Cu(II) (phenanthroline) 2 ]ptspr compounds has been synthesized for the first time and they characterized by X-ray diffraction, elemental analysis, FT-IR, 1H, 13C, heteronuclear chemical-shift correlation (HETCOR) and correlation spectroscopy (COSY) NMR spectroscopies. The optimized molecular structures of the compounds were also calculated by using the DFT/B3LYP method with 6–311++G (d,p)/LanL2DZ basis sets. The vibrational frequencies, intensities of vibrational bands and, H C nuclear magnetic resonance (NMR) chemical shifts of the molecules were calculated. Additionally, nonlinear optical properties (NLO), fragments contributions in HOMO and LUMO molecular orbitals were investigated with the same level of theory. All of the calculated properties were compared with the experimental values of this study and it is seen that all physical and chemical parameters calculated are very consistent with the experimental results. In addition, the antimicrobial activities of synthesized compounds were studied against some Gram-positive and Gram-negative bacteria by using the microdilution and disk diffusion method. It was determined from the results of this study that the antimicrobial activity screening showed the complex have more activity than ligand against the tested bacteria. Graphical abstract Image Highlights • The novel crystal structure of ptspr was synthesized. • Mid-IR spectrum of the new crystal structure have been recorded. • [Cu(II) (phenanthroline) 2 ]ptspr complex was synthesized and characterized. • The molecular and vibrational properties have computed. • The HOMO-LUMO and NLO properties were investigated. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Three-component reaction of aryl diazonium salt with sulfonamide and acetonitrile. • Nitrilium ion intermediate generates in reaction of aryldiazonium salt with nitrile. • Trapping nitrilium ion by sulfonamide to give N -sulfonyl amidine. • Trapping nitrilium ion by indole to give indolyl imine. Abstract A new method was developed to prepare N -sulfonyl amidine compounds through three-component reaction of aryl diazonium salts with sulfonamides and acetonitrile, in which, nitrilium ion intermediate, generated from the reaction of aryldiazonium salt with nitrile, was subsequently trapped by sulfonamides. A series of N -sulfonyl amidine derivatives were synthesized by using various types of aryl diazonium salts, sulfonamides and nitriles. In addition, indolyl imine products could also be prepared by using indole as the nucleophile to trap nitrilium ion intermediate. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights: • 74 benzenesulfonyl derivatives were designed and synthesized. • A5.7 and B5.7 showed promising insecticidal activities. • Isothermal Titration Calorimetry data supported the activity studies. Abstract Two lead compounds with benzenesulfonamide were found through virtual screening based on the 3D structure of the subunit H of V-ATPase in previous study. 74 benzenesulfonyl derivatives were synthesized and their insecticidal activities were evaluated. The derivatives with propargyl substituents exhibit excellent insecticidal activities against Mythimna separata Walker. The LD 50 values of compounds A5.7 (28.0 μg·g−1) and B5.7 (36.4 μg·g−1) were significantly less than that of Celangulin V (344.0 μg·g−1). Furthermore, Isothermal Titration Calorimetry (ITC) data indicate there is a strong binding affinity between A5.7 and V-ATPase Subunit H. These results demonstrate that it is a practical way to develop pesticides targeting at H subunit of V-ATPase. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Synthesis of STFSI-functionalized monomers by using "Michael-addition" onto vinyl-STFSI. • Efficient addition of diallylamine, dipropargylamine, dimethylmalonate and diethylmalonate onto vinyl-STFSI. • Synthesis of STFSI-based polymers via step-growth polymerization technique. Abstract Sulfonyl(trifluoromethylsulfonyl) imide anion (STFSI, SO 2 N(−)SO 2 CF 3) is one of the most important sulfonimide groups for organic and material synthesis. However, the synthesis of STFSI-functionalized monomers and related polymers is still a problematic issue, comprising multi-step and complex synthetic processes. To overcome this drawback, we developed a robust and versatile strategy to prepare original STFSI-based monomers using the "Michael addition" reaction conducted in the presence of vinyl sulfonyl(trifluoromethylsulfonyl)imide and either an amine or a malonate derivative. Furthermore, the synthesized monomers were used to prepare the corresponding STFSI-functionalized polymers using step-growth polymerization with potential applications as electrolytes. [ABSTRACT FROM AUTHOR]

Deconvolution of conformational equilibria in ionic liquids is a challenging task. Infrared spectroscopy coupled with computational simulations is a powerful tool to characterize the interactions and conformational equilibria in ionic liquids. Herein, this approach is employed to study methimazolium-based ionic liquids. Electronic, structural and vibrational properties of the ion pair consisting of a methimazolium cation and a bis(trifluoromethanesulfonyl)imide (Tf 2 N) anion are analyzed via the density functional theory (DFT) method using the hybrid B3LYP functional, while experimental IR study is performed for the corresponding bulk ionic liquid. DFT predicts that two lowest energy conformers are nearly degenerate in energy, suggesting that both structures are present in the bulk phase. Two intense peaks at 2848 cm −1 and 2915 cm −1 in the IR spectrum—which are assigned to the cation NH stretching vibrations of the two lowest-energy conformers—lend experimental support to this interpretation. Natural bond analysis and molecular electron density topography are used to understand the frequency shifts of the normal vibrations, especially those of the anion. [ABSTRACT FROM AUTHOR]

An efficient and convenient aryl sulfonyl introducing strategy for the synthesis of 3-sulfonyl coumarins via ipso -cyclization/1,2-ester migration from substituted phenyl 3-phenylpropiolates with disulfides and potassium persulfate as sulfonylating reagents was developed, halogen and many other electron-withdrawing or -donating functional groups are tolerated. When naphthalen-1-yl 3-phenylpropiolate was used as a starting material, a spiro compound was obtained via ipso -cyclization. [ABSTRACT FROM AUTHOR]

The vapor pressures of a diethyl carbonate + ethanol binary mixture and two ternary mixtures containing diethyl carbonate + ethanol + isooctane/toluene with constant ethanol mass fractions of 20% were measured at temperatures ranging from 303.15 to 323.15 K using a simple quasi-static ebulliometer. The experimental data show that the vapor pressure decreases with increasing diethyl carbonate (DEC) fraction in the solution for all mixtures studied. The vapor pressure of the binary mixture correlated well with the Wilson, nonrandom two-liquid (NRTL) and universal quasichemical (UNIQUAC) models and gave an average absolute deviation (AAD) of 1.2%. The experimental data of the ternary mixtures were compared with predicted vapor pressures calculated using Wilson, NRTL and UNIQUAC models based on binary mixture parameters, which were obtained from binary data only. The performance of the group contribution method of the UNIQUAC functional activity coefficient (UNIFAC) model in predicting the vapor pressures of the systems was also studied. The AADs between experimental and predicted vapor pressures were 4.7%, 3.2%, 4.8% and 1.4% for the DEC + ethanol + isooctane mixture and 1.4%, 3.2%, 2.1% and 6.8% for the DEC + ethanol + toluene mixture using the Wilson, NRTL, UNIQUAC and UNIFAC models, respectively. The performance of the UNIFAC model was found to be comparable with that of the Wilson, NRTL and UNIQUAC models for the mixtures studied. [ABSTRACT FROM AUTHOR]

An improved synthesis of fluorine-containing room temperature ionic liquids (FRTILs) is described. Twelve FRTILs are synthesized, in which the fluorinated cations based on N -methyl pyrrolidinium (MPy), 1-methly imidazolium (MIm) and diethylsulfide (DES) are associated with anions, such as dicyanamide (DCA) or bis(trifluoromethane sulfonyl)imide (TFSI). The molecular structures of these FRTILs were confirmed by FT-IR, 1 H-NMR, 13 C-NMR and elemental analysis. The FRTILs have been investigated for their potential as electrolyte solvents, especially for lithium-sulfur (Li-S) batteries. Thermal behaviors were also studied by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC) showing excellent thermal stability, exceeding 150 °C, for all FRTILs. Some of their physicochemical properties were determined, including density, flammability, viscosity, and miscibility with polar and nonpolar solvents. Due to the high viscosity of FRTILs, two low viscosity ILs (co-solvent thinners), [MImEt] [DCA] and [MImEt] [TFSI], have been synthesized and used to dilute the FRTILs. The resulting ternary electrolyte systems, LiTFSI in 1:1 wt.% FRTILs/thinner, were characterized by their ionic conductivity and electrochemical stability. [ABSTRACT FROM AUTHOR]

This context explains the condensation of various arylsulfonohydrazides with two pyrazole aldehydes to get corresponding hydrazones ( 6a-f ). The hydrazones synthesized were confirmed with the help of IR, NMR, Mass and single crystal X-ray diffraction techniques. From the X-ray analysis it was observed that, all the three compounds 6a, 6c and 6f crystallizes in monoclinic crystal system with P 2 1 / c , P 2 1 / n and P 2 1 / n space group respectively. The intermolecular hydrogen bond interactions of the type N H⋯O, C H⋯O, C H….C, O H ⋯O, O H⋯N and C H⋯N plays a significant role in the stability of the molecules. The 3D Hirshfeld analyses and 2D fingerprint plots were helpful in decoding the behavior of the interactions and their quantitative contributions towards the packing structure of the crystals. In addition to this, TGA and DTA curves were helpful in explaining the thermal stability of the compounds. Additionally, the antibacterial effectiveness of the molecules synthesized ( 6a-f ) was analyzed against Gram-negative and Gram-positive strains. Interestingly, the compounds with fluorinated pyrazoles ( 6a and 6c ) emerged as good bacterial inhibitors, having scope to produce potent therapeutics in future. [ABSTRACT FROM AUTHOR]

An efficient method for the synthesis of 1-monosubstituted-1, 2, 3-triazoles from 2-methyl-3-butyn-2-ol under copper catalyst conditions has been developed through a one-step one-pot sequence. This method provides a concise and efficient pathway to synthesize 1-monosubstituted-1, 2, 3-triazole derivatives in good to excellent yields. [ABSTRACT FROM AUTHOR]

Accurate measurements of volumetric and acoustic properties of aqueous ionic liquid solutions govern a key factor in process design and potential engineering applications. Also, such studies can give an appropriate idea about the nature and extent of intermolecular interactions involved between the solute and solvent in solutions. In this perceptive, the density and speed of sound for aqueous solutions of synthesized 1-alkyl-4-(4-sulfobutyl)-1H-1,2,4-triazol-4-ium trifluoromethanesulfonate based ionic liquids were measured as a function of temperature in the range of 293.15 to 328.15 K at atmospheric pressure. Additionally, effects of N-1 linear or branched alkyl substituent of studied ionic liquids in aqueous solutions on such properties were analyzed. Further, from the experimental data, derived parameters such as apparent molar volume ( V ϕ ), apparent molar isentropic compression ( K s,ϕ ) and limiting apparent molar expansion ( E φ ∞ ) have been evaluated. Moreover, for evaluating the extent of interactions stirring in the solutions, the apparent molar properties at infinite dilution were analyzed through Redlich-Mayer type equations. [ABSTRACT FROM AUTHOR]

Supported ionic liquid membranes (SILMs) are considered as promising media for the upgrading of natural gas. However, most research has focused on the selective separation of CO 2 and CH 4 , paying little attention to the selective separation of H 2 S and CH 4 or H 2 S and CO 2 in SILMs. In this work, the permeability of CH 4 , CO 2 , and H 2 S in two different categories of ionic liquids (neutral and basic ionic liquids) were systemically investigated under dry conditions. The ideal selectivity of CO 2 /CH 4 , H 2 S/CH 4 , and H 2 S/CO 2 were calculated. The effect of anion species, transmembrane pressure difference, and temperature on the permeability of single gas and ideal selectivity of gas pairs were studied. It is found that neutral ionic liquids (1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate) show high permeability of CO 2 and H 2 S, and competitive permselectivity of CO 2 /CH 4 and H 2 S/CH 4 , and thus can be used for the simultaneous removal of H 2 S and CO 2 from natural gas. Basic ionic liquids (1-butyl-3-methylimidazolium acetate) show not only high permeability of CO 2 and H 2 S, but also superior permselectivity of CO 2 /CH 4 , H 2 S/CH 4 and H 2 S/CO 2 , and thus can be potentially used for selective removal of H 2 S from natural gas. Moreover, facilitated transport of H 2 S and CO 2 were observed in 1-butyl-3-methylimidazolium acetate. To the best of our knowledge, this is the first time that the facilitated transport of H 2 S in SILMs is reported. [ABSTRACT FROM AUTHOR]

One-pot three-step sulfonylative alkoxyhydroxylation of 2-arylpropenes 1 affords oxygenated sulfonylcumenes 4 in moderate yields via a sequential route: (i) NBS-mediated allylic bromination of 2-arylpropenes 1 in CH 2 Cl 2 , (ii) sodium sulfinates 2 -promoted nucleophilic substitution of the resulting styryl bromides in a co-solvent of alcohol and water, and (iii) V 2 O 5 /H 2 O 2 mediated alkoxyhydroxylation of corresponding styryl sulfones 3 in alcohol. The synthetic route provides a highly effective protocol for the 1,2,3-tricarbofunctionalization of 2-arylpropenes 1 via two carbon-oxygen and one carbon-sulfur bond formations. [ABSTRACT FROM AUTHOR]

Novel 4-Tetra-4-Tolylsulfonyl:zinc phthalocyanine and simple zinc phthalocyanine were synthesized. Our materials were grown on glass substrates by spin coating technique. Thin films were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electronic micrograph (SEM), atomic force microscopy (AFM), spectrophotometer and Hall effect measurement. X-ray spectra reveal that 4-Tetra-4-Tolylsulfonyl:zinc phthalocyanine (4T4TS:ZnPc) and zinc phthalocyanine (ZnPc) thin films have a monoclinic crystalline structure in β phase. The surface properties and chemical composition were detailed using XPS measurement. SEM were used to investigate the surface morphology for 4T4TS:ZnPc and ZnPc thin films. Atomic force microscopy images have shown a decrease in surface roughness after substitution. Optical properties were investigated by measuring transmission and reflection spectra. Electrical properties were studied and the different electrical parameters was measured and compared on glass, silicon and tin dioxide substrates by Hall Effect technique. All obtained results indicate an improvement in physical properties of 4T4TS:ZnPc which allows used it in optoelectronic applications. [ABSTRACT FROM AUTHOR]

Peptido sulfonyl fluoride derivatives were designed and synthesized containing a substituent on the alpha position (αPSFs) with respect to the sulfonyl fluoride electrophilic trap. The chemical reactivity of these α-substituted amino sulfonyl fluorides was studied and compared with the previously described β-substituted amino sulfonyl fluorides in order to get a deeper insight into the importance of the immediate structural environment of the sulfonyl fluoride moiety. Unfortunately, the poor solubility of the resulting αPSFs precluded a proper evaluation of their biological activity. [ABSTRACT FROM AUTHOR]

Room temperature ionic liquids (RTILs) attract much attention as a new type of environmentally benign electrolytes for Li-ion batteries due to their numerous interesting physicochemical properties. Here, in this paper, Li intercalation/deintercalation in presence of the N -butyl- N -methylpyrrolidinium bis(trifluoromethanesulfonyl) imide (PYR 14 TFSI) and N -methyl- N -propylpyrrolidinium bis(fluorosulfonyl)imide (PYR 13 FSI) containing 0.3 M LiTFSI, was evaluated in a thin 100 nm layer of V 2 O 5 deposited on Al substrate by atomic layer deposition. Potentiodynamic tests performed in LiTFSI/Pyr 14 TFSI show a quasi-reversible Li intercalation during 10 cycles (between 2.4 and 5 V) with an average coulombic efficiency of 99%. The capacity, calculated from the 1st cycle, is found to be 182 mAh g −1 , about 19% (±2%) higher than the theoretical capacity reported for V 2 O 5 (147 mAh g −1 ). X-ray photoelectron spectroscopy analysis confirms that the intercalation of more than 1 mol of Li + per V 2 O 5 is achieved as also the possible presence of a solid permeable interface (SPI) layer on the V 2 O 5 surface. Likewise, the Li + in-depth distribution on the V 2 O 5 layer after intercalation in RTILs measured by time-of-flight secondary ion mass spectrometry ion depth profiles, show small irreversible electrode modifications with the presence of lithium through the entire V 2 O 5 layer with significant lithium trapping at the V 2 O 5 layer/Al substrate interface. [ABSTRACT FROM AUTHOR]

Boron isotope amount ratios n( 10 B)/n( 11 B) have been determined by monitoring the absorption spectrum of boron monohydride (BH) in a graphite furnace using high-resolution continuum source molecular absorption spectrometry (HR-CS-MAS). Bands (0 → 0) and (1 → 1) for the electronic transition X 1 Σ + → A 1 Π were evaluated around wavelengths 433.1 nm and 437.1 nm respectively. Clean and free of memory effect molecular spectra of BH were recorded. In order to eliminate the memory effect of boron, a combination of 2% (v/v) hydrogen gas in argon and 1% trifluoromethane in argon, an acid solution of calcium chloride and mannitol as chemical modifiers was used. Partial least square regression (PLS) for analysis of samples and reference materials were applied. For this, a spectral library with different isotopes ratios for PLS regression was built. Results obtained around the 433.1 nm and 437.1 nm spectral regions are metrologically compatible with those reported by mass spectrometric methods. Moreover, for the evaluated region of 437 nm, an accuracy of 0.15‰ is obtained as the average deviation from the isotope reference materials. Expanded uncertainties with a coverage factor of k = 2 range between 0.15 and 0.44‰. This accuracy and precision are compatible with those obtained by mass spectrometry for boron isotope ratio measurements. [ABSTRACT FROM AUTHOR]

Recently we described a novel class of imidazopyridine compounds that showed exceptional anti-RSV potency in cell culture. However, unfavorable pharmacokinetic (PK) properties and glutathione (GSH) adduct liabilities impeded their further development. In a bid to address the PK and early safety concerns, a small compound library consisting of dozens of scaffold-hopping analogues was designed and synthesized for RSV CPE assay screening, which led to the identification of a new chemical starting point: methylsulfonyl indole compound 8 . In this paper, we report the discovery and optimization of a series of methylsulfonyl indazoles as potent RSV fusion inhibitors. In particular, compound 47 was orally efficacious in a RSV mouse model, with 1.6 log unit viral load reduction at 25 mg/kg BID upon oral dosing. The results may have broad implications for the design of new RSV fusion inhibitors, and demonstrate the potential for developing novel therapies for RSV infection. [ABSTRACT FROM AUTHOR]

A library of 89 synthetic benzenesulfonyl derivatives of heterocycles with drug-like properties was assayed for in vitro antiparasitic activity and the results were added to our previously reported derivatives for a comprehensive SAR evaluation. Four compounds showed an IC 50 between 0.25 and 3 μM against Leishmania donovani and low cytotoxicity. Compound G{ 16 } (1-(2,3,5,6-tetramethylphenylsulfonyl)-2-methylindoline), was particularly interesting with an IC 50 similar to the reference drug miltefosine. Seven compounds showed an IC 50 below 6 µM against Trypanosoma cruzi , and three of them (E{ 3 }, E{ 9 } and G{ 3 }) were identified as lead scaffolds for further optimization based on their activity-toxicity profile. Two promising structures (B{ 15 } and G{ 15 }) showed moderate inhibitory activity against Plasmodium falciparum . In general, the presence of a benzenesulfonyl moiety improves the antiparasitic activity of the heterocycles included in this study (with the exception of Trypanosoma brucei rhodesiense ), validating the criteria used in the selection of the privileged structures and diversification used to generate this library. SAR analysis showed that the presence of lipophilic and electron withdrawing groups were favorable for the antiparasitic activity. [ABSTRACT FROM AUTHOR]

2-Carboxylated aza-rings have been synthesized in two steps through a highly selective monohalogenation of N -sulfonylated lactams of various ring sizes (from 5- to 8-membered rings) followed by a ring contraction reaction. The selective monohalogenation of N -sulfonyl lactams has been achieved in modest to excellent yields (9 examples, 39–96%) using N -halogenosuccinimides via the in situ generation of trimethylsilyl ketene aminal derivatives. The so-obtained α-halogeno N -sulfonyl lactams were engaged in a ring opening/ring closing reaction in the presence of various alcohols or anilines under basic conditions affording 2-carboxylated aza-rings, such as azetidine, pyrrolidine or piperidine derivatives in high yields (24 examples, 61–99%). [ABSTRACT FROM AUTHOR]

CuI mediated one-pot (3+2) annulation of β-ketosulfones 2 with styryl alcohol 3 in DMSO affords sulfonyl dihydrofurans 4 in good to excellent yields via a sequential intermolecular α-styrylation followed by intramolecular iodoetherification. The styrylative iodocyclization route provides a highly effective condition. A plausible mechanism has been studied and proposed. [ABSTRACT FROM AUTHOR]

A series of N -(aminosulfonyl)-4-podophyllotoxin carbamates were synthesized via the Burgess-type intermediate, and their antiproliferative activities were evaluated. Most of them possessed more potent cytotoxic effects against four human tumor cell lines (HeLa, A-549, HCT-8 and HepG2) and less toxic to normal human fetal lung fibroblast WI-38 cells than etoposide. In particular, N -(morpholinosulfonyl)-4-podophyllotoxin carbamate ( 9 ) exhibited the most potent activity towards these four tumor cells with IC 50 values in the range of 0.5–16.5 μM. Furthermore, immunofluorescence analysis revealed that 9 induced cell apoptosis by up-regulating the expression of p53 and ROS. Meanwhile, 9 effectively inhibited tubulin polymerization and microtubule assembly at cellular levels in HeLa cells. In addition, 9 could induce cell cycle arrest in the G2/M phase in HeLa cells by up-regulating levels of cyclinB1 and cdc2 and decreasing the expression of p-cdc2. These results indicated that 9 had potential for further development as anticancer agents. [ABSTRACT FROM AUTHOR]

Redox behaviors of electrochemically active self-assembled monolayers (SAMs) prepared on gold surfaces from ferrocene (Fc)-terminated alkanethiols were investigated in more depth in response to the authors' previous study where ionic liquids (ILs) with bis[(trifluoromethyl)sulfonyl]amide (Tf 2 N − ) anions were found to restrict the oxidation of Fc moieties probably due to a steric hindrance of large-sized anions. The redox behaviors in ILs were compared with those in aqueous solutions containing only Tf 2 N − as anions. Cyclic voltammograms (CVs) suggested that the use of Tf 2 N − anions lower the amount of electrochemically responsive Fc-groups by about 20% regardless of whether the electrolyte is aqueous or IL-base. Residual water that is sometimes contained in ILs had no effect on the amount of responsive Fc-groups. We tried to directly monitor the adsorption/desorption of anions associated with the redox cycles of Fc-groups by an electrochemical QCM equipped with a resonator using a separately-excited oscillation method. The QCM exhibited periodic frequency changes, which were quantitatively in agreement with the response amounts determined by the CVs, indicating that synchronous but restricted adsorption/desorption of Tf 2 N − anions takes place. [ABSTRACT FROM AUTHOR]

The monoreduction of trifluoromethanesulfonyl chloride by an appropriate phosphine, preferentially tricyclohexylphosphine, generates the reactive trifluoromethanesulfinyl chloride CF 3 SOCl as donor of CF 3 S(O) + cation. The direct trifluoromethylsulfinylation of indoles, pyrroles, other azaarenes, amines, and phenols was successfully achieved in moderate to high yields. [ABSTRACT FROM AUTHOR]

The synthesis of various triflones has been achieved using electrophilic trifluoromethylthiolation reagents as building blocks, and not as reagents. Trifluoromethanesulfonyl hypervalent iodonium ylide 1a and its diazo-analogue 1b are well-known reagents for electrophilic trifluoromethylthiolation of nucleophiles under copper catalysis. In this paper, we disclose another facet of these reagents as synthetic building blocks of triflones via intramolecular rearrangements. The diazo-compound 1b was converted into amide-, ester- and enol-triflones via the Wolff rearrangement followed by a nucleophilic reaction with aryl- and alkylamines, amino acids, alcohols, and silyl enol ether in heated conditions. On the other hand, the ylide reagent 1a was converted into vinyl triflone via an intramolecular I - O -rearrangement under heat. More interestingly, both 1a and 1b reacted with acetonitrile to give an oxazole-triflone under copper catalysis. [ABSTRACT FROM AUTHOR]

In this work, a series of AEE-active polyamides containing methylsulfonyltriphenylamine units were prepared from a newly synthesized diamine “4,4′-diamine-4″-methylsulfonyltriphenylamine” and three dicarboxylic acids, which were highly soluble in various organic solvents and exhibited outstanding thermostability. The resulting polymer films showed one reversible redox couple along with apparent color changing from colorless to purple. The polymer solutions revealed relatively weak fluorescence with quantum yields in the range of 2.2–26.2%, which could be enhanced by induced aggregation in poor solvents. Furthermore, the bright fluorescence of the solid polymer film could be reversibly tuned by direct electrochemical redox of triphenylamine with a high contrast ratio ( I off / I on ) of 234. Overall, this comprehensive investigation of their interesting electrochromic and electrofluorochromic bifunctional properties not only supplies a deep understanding of the optical essence upon electrical stimuli but also paves the way for their future intelligent applications. [ABSTRACT FROM AUTHOR]

An in situ generated cationic Pd(II)/bipyridine-catalyzed nucleophilic addition of arylboronic acids to N -sulfonyl arylaldimines was developed and optimized, and the reaction was proceeded highly efficiently and conveniently in CH 3 NO 2 . A series of arylboronic acids and N -sulfonyl arylaldimines were surveyed, and 12 of 13 examples gave 90∼96% yields. [ABSTRACT FROM AUTHOR]

The domino reactions of 2-fluoro benzensulfonyl acetonitrile and α-chloro oximes in the presence of Cs 2 CO 3 in aprotic high boiling point solvents have been achieved to provide isoxazole−fused 4 H -1,4-benzothiazine-4,4-dioxides via an unprecedented transition metal-free one-pot addition/cyclization process. The tunable synthesis of either isoxozolo-1,4-benzothiazin-4-oxides or their precursor 5-aminoisoxazoles can be controlled depending on the solvent selection. The observed products were characterized by means of (IR, 1 H, 13 C NMR and HRMS) and physical methods. [ABSTRACT FROM AUTHOR]

Tertiary phosphines react with cationic complexes [(HMB)Ru(1-5-η-CH 2 CHCRCHSO 2 )]X [HMB = η 6 -C 6 Me 6 ; R = H, X = OTf, 3′ ; R = Me, X = OTf, 4′ , BF 4 , 4 ) to give the unprecedented formation of the novel phosphonium salts [(HMB)Ru(1–3,5-η-CH 2 CHCRCH(PR 3 + X − )SO 2 )] [R = H, X = OTf, PR 3 = PMe 3 ( 5′ ), PPh 3 ( 8′ ); R = Me, X = BF 4 , PR 3 = PMe 3 ( 5 ), PMe 2 Ph ( 6 ), PMePh 2 ( 7 ), PPh 3 ( 8 ), P( i -Pr) 3 ( 9 )] in which the phosphorus is stereospecifically added to the carbon next to the coordinated sulfonyl group of butadienesulfonyl ligand. There is no evidence of coordination of the phosphine to the ruthenium center, previous to the attack to the heterodienyl ligand, as supported by the lack of formation of phosphonium ions 5 and 8 from derivatives [(HMB)Ru(1–2,5-η-CH 2 CHCHCHSO 2 )(PR 3 )]BF 4 (R = Me, 12 ; Ph, 13 ). Single crystal X-ray diffraction studies of 5 and 6 have been undertaken. Further reactivity of complexes 3′ , 4′ and 4 showed the addition reactions of a variety of ligands L such as CH 3 CN, as well as Py- d 5 , CD 3 CN, D 2 O, DMSO- d 6 resulting in adducts of the type [(HMB)Ru(1–2,5-η-CH 2 CHCRCHSO 2 )L]X [R = H, Me; X = OTf, BF 4 ] which were detected spectroscopically by 1 H and 13 C NMR, except in the case of the more stable and isolable acetonitrile adducts (R = Me; X = BF 4 ; L = CH 3 CN, 14 ; CD 3 CN, 14D ). [ABSTRACT FROM AUTHOR]

Viral infectivity factor (Vif) is protective against APOBEC3G (A3G)-mediated viral cDNA hypermutations, and development of molecules that inhibit Vif mediated A3G degradation is a novel strategy for blocking HIV-1 replication. Through optimizations of the central ring of N -(2-methoxyphenyl)-2-((4-nitrophenyl)thio)benzamide ( RN-18 ), we found a potent compound 12c with EC 50 value of 1.54 μM, enhancing the antiviral activity more than 150-fold compared with RN-18 in nonpermissive H9 cells. 12c protected A3G from degradation by inhibiting Vif function. Besides, 12c suppressed different HIV-1 clinical strains (HIV-1 KM018 , HIV-1 TC-1 and HIV-1 WAN ) and drug-resistant strains (NRTI, NNRTI, PI, and FI) with relatively high activities. Amidation of 12c with glycine gave a prodrug 13a , improving the water solubility about 2600-fold compared with 12c . Moreover, 13a inhibited the virus replication efficiently with an EC 50 value of 0.228 μM. These results suggested that the prodrug 13a is a promising candidate agent for the treatment of AIDS. [ABSTRACT FROM AUTHOR]

Conformational composition of the vapor (T = 413(5) K) and the conformer structures of 1,5-naphthalenedisulfonylchloride (1,5-NaphDSC) have been studied by a combined gas-phase electron diffraction and mass spectrometry (GED/MS) method complemented by quantum chemical calculations. According to quantum chemical calculations at DFT/B3LYP/cc-pVTZ and MP2/cc-pVTZ theory levels, the molecule 1,5-NaphDSC possesses four conformers differing mutual orientation of the two SO 2 Cl groups. GED data clearly indicate that only two conformers, whose structures are characterized by deviation of two S Cl bonds from perpendicular position relative to the plane of the naphthalene skeleton (syn-symmetry C 2 and anti-symmetry C i ), are present in vapor at 413 K. The following geometrical parameters of these conformers were obtained from the experiment (Å and degrees; uncertainties are in parentheses): r h1 (C H) = 1.098(9), r h1 (C C) = 1.405(3), r h1 (C S) = 1.781(4), r h1 (S O) = 1.426(3), r h1 (S Cl) = 2.056(4), ∠C C S C = 122.9(1), ∠C S S Cl = 101.8(6); C9 C1 S Cl = 71.2(12), C10 C5 S Cl = 71.2(12)-syn conformer; C9 C1 S Cl = 71.2(12), C10 C5 S Cl = −71.2(12) -anti-conformer. The presence of C 9 H n + ions in the mass spectra of naphthalenesulfonyl chlorides, which are absent in the mass spectrum of naphthalene, may be attributed to the weakening of two C C bonds adjacent to the substituent of the naphthalene skeleton. This reflects in the geometric parameters of 1,5-NaphDSC. The barriers to internal rotation of sulfonyl chloride groups were calculated. It is shown that the low-energy syn- and anti-conformers are structurally rigid, in contrast to high-energy conformers with one or two S Cl bonds, lying in the plane of the naphthalene skeleton. The dependence of C1 C2, C S, S Cl bond lengths from SO 2 Cl groups orientation relative to naphthalene skeleton is discussed in terms of NBO-analysis of electron density distribution. The relationship between conformational properties of molecule and some physicochemical characteristics of the 1,5-NaphDSC compound is discussed. [ABSTRACT FROM AUTHOR]

Effect of polyamide and poly(arylene ether) as backbones of bis(benzene sulfonyl)imide for single ion conducting polymer electrolytes on mechanical and electrochemical properties and device performance was investigated. Alternating copolymerization between 4,4′-fluorine bis(benzene sulfonyl)imide and 4,4′-dihydroxydiphenyl ether produced a poly(arylene ether) based polymer (LiPHFE). For comparison, 4,4′-dicarboxyl bis(benzene sulfonyl)imide was used to copolymerize with 4,4′-diaminodiphenyl ether to form a polyamide based polymer (LiPACA). Thermal stability, morphology, mechanical strength, electrochemical stability and battery performance were carefully measured. We conclude that the LiPHFE blend film is superior to the LiPACA blend film. Half-cells using LiFePO 4 (LFP) and Li 4 Ti 5 O 12 (LTO) incorporating the LiPHFE film as the electrolyte as well as the separator were tested separately at 1 C for 800 cycles. No obvious performance decay was observed, demonstrating exceptional device compatibility and stability. Finally, a full cell with the configuration of “LTO | LiPHFE | LFP” was assembled and subsequently tested at 0.5 C for 100 cycles. The device is capable of delivering a stable discharge capacity of 96 mAh g −1 normalized to the mass of LFP with the coulombic efficiency of 100%. This work paves a way for design of more robust single ion conducting polymer electrolytes to enable batteries to be operative with long cycle life and superior device safety. [ABSTRACT FROM AUTHOR]

A concise and direct one-pot [4 + 1] synthetic strategy for the construction of 2-substituted benzazoles such as benzoxazoles and benzothiazoles has been disclosed in high yields (80–98%) by cascade coupling reaction of 2-amino(thio)phenols with β-oxodithioesters. The current approach enables N H/O H/S H functionalization in one-pot under solventless condition leading to diverse benzazoles without use of any external metal. A wide range of 2-amino(thio)phenols and β-oxodithioesters are compatible toward this transformation with excellent functional group tolerance. Furthermore, we preempt the wider implications of this novel strategy by demonstrating its compatibility toward versatile diversification of DNA Topoisomerase-II inhibitors. [ABSTRACT FROM AUTHOR]