Synthesis of nanoplate bismuth oxychloride—a visible light active material

We have synthesized bismuth oxychloride (BiOCl) by wet chemical route. Characterization of the synthesized samples has been carried out using XRD, SEM with EDAX, HRTEM, FT-IR, Raman Spectroscopy, PL and UV. XRD and SEM analysis confirms crystallite size varying from 20–40 nm. FTIR spectrum indicates that the prepared material is highly pure and there is no water molecule present. Raman and photoluminescence spectrum of the bismuth oxychloridenanoplate demonstrated strong blue light emission which brings them in a special class of materials which work under visible light exposure. UV-Vis spectroscopy shows very less charge carriers transit time under visible light thus confirming excellent photocatalytic properties of material.     

Syntheses of 1,5-Benzothiazepines-Part XXXI: Syntheses and Antimicrobial Studies of 10-Substituted-7- (monochlorophenyl/dichlorophenyl)-6H-6a,7-dihydro-6-phenyl[1]benzopyrano[3,4-c]-[1,5]benzothiazepines

Abstract

Two flavindogenides, 3-(2-chlorobenzylidene)-flavanone and 3-(2,4-dichloro- benzylidene)-flavanone reacted with six 5-substituted-2-aminobenzenethiols, the substituents being fluoro, chloro, bromo, methyl, methoxyl, and ethoxyl, to give respective 12 new compounds, 10-substituted-7-(2-chlorophenyl/2,4-dichlorophenyl)- 6H-6a,7-dihydro-6-phenyl[1]benzopyrano[3,4?c][1,5]benzothiazepines (5a–l) in 60–70% yields. The products were characterized on the basis of microanalytical data for elements and IR, ¹ H, and ¹³ C NMR and mass spectral studies. All the synthesized compounds were evaluated for their antimicrobial activity against the bacteria,Escherichia coli and GFC,and the fungi,Aspergillus niger, Aspergillus flavus,and Curvularia lunata.     

Synthesis and Characterization of Dichlorotin(IV)trithiophosphates and Their Adducts with Nitrogen Donor Bases

Abstract

Dichlorotin(IV)trithiophosphates [(RO)P(S)S ₂ ]SnCl ₂ were prepared by the reaction of methanolic solution of SnCl ₄ and dipotassium salt of trithiophosphates in a 1:1 molar ratio and their adducts [(RO)P(S)S ₂ ]SnCl _2.N ₂ C ₁₂ H ₈ and [(RO)P(S)S ₂ ]SnCl _2.N ₂ C ₁₀ H ₈ were prepared by the reaction of methanolic solution of [(RO)P(S)S ₂ ]SnCl ₂ and N-donor bases in a 1:1 molar ratio. These newly synthesised derivatives have been characterized by elemental analysis; molecular weight measurements; and IR, ¹³ C, ³¹ p and ¹¹⁹ Sn NMR spectral studies. Coordination number of four and six was suggested for dichlorotin (IV)trithiophosphates and their adducts with N-donor bases respectively.     

SYNTHESIS AND CHARACTERIzATION OF TRIPHENYLANTIMONY (V) (O-ALKYL,O-CYCLOALKYL AND O-ARYLTRITHIOPHOSPHATES)

Triphenylantimony (V) (O-alkyl,O-cycloalkyl and O-aryltrithiophosphates) of the type Ph ₃ Sb[S ₂ (S)P(OR)] (R = Me, Et, Pr ⁿ , Pr ⁱ , Bu ⁿ , Bu ^s , Bu ⁱ , Am ⁱ , Ph and C.h. = cyclohexyl) have been synthesized for the first time by the reaction of triphenylantimony (V) dibromide with potassium trithiophosphates in 1:1 molar ratio in methanol. These new compounds have been characterized by elemental analysis, molecular weight determinations, and spectroscopic (IR,¹³C and ³¹P NMR) studies. On the basis of these data trigonal bipyramidal geometry has been proposed for these compounds.     

Identification of potential HIV-1 integrase strand transfer inhibitors: In silico virtual screening and QM/MM docking studies

HIV-1 integrase (IN) is a retroviral enzyme that catalyses integration of the reverse-transcribed viral DNA into the host genome, which is necessary for efficient viral replication. In this study, we have performed an in silico virtual screening for the identification of potential HIV-1 IN strand transfer (ST) inhibitors. Pharmacophore modelling and atom-based 3D-QSAR studies were carried out for a series of compounds belonging to 3-Hydroxypyrimidine-2,4-diones. Based on the ligand-based pharmacophore model, we obtained a five-point pharmacophore with two hydrogen bond acceptors (A), one hydrogen bond donor (D), one hydrophobic group (H) and one aromatic ring (R) as pharmacophoric features. The pharmacophore hypothesis AADHR was used as a 3D query in a sequential virtual screening study to filter small molecule databases Maybridge, ChemBridge and Asinex. Hits matching with pharmacophore hypothesis AADHR were retrieved and passed progressively through Lipinski’s rule of five filtering, molecular docking and hierarchical clustering. The five compounds with best hits with novel and diverse chemotypes were subjected to QM/MM docking, which showed improved docking accuracy. We further performed molecular dynamics simulation and found three compounds that form stable interactions with key residues. These compounds could be used as a leads for further drug development and rational design of HIV-1 IN inhibitors.     

Fabrication and characterization of electrochemical double layer capacitors using ionic liquid-based gel polymer electrolyte with chemically treated activated charcoal electrodes

The present investigation deals with electrochemical double layer capacitors (EDLCs) made up of ionic liquid (IL)-based gel polymer electrolytes with chemically treated activated charcoal electrodes. The gel polymer electrolyte comprising of poly(vinylidine fluoride-co-hexafluropropylene) (PVdF-HFP)–1-ethyl-2,3-dimethyl-imidazolium-tetrafluroborate [EDiMIM][BF₄]–propylene carbonate (PC)–magnesium perchlorate (Mg(ClO₄)₂) exhibits the highest ionic conductivity of ~8.4?×?10^?3?S?cm^?1 at room temperature (~20 °C), showing good mechanical and dimensional stability, suitable for their application in EDLCs. Activation of charcoal was done by impregnation method using potassium hydroxide (KOH) as activating agent. Brunauer–Emmett–Teller (BET) studies reveal that the effective surface area of treated activated charcoal powder (1,515 m²?g^?1) increases by more than double-fold compared to the untreated one (721 m²?g^?1). Performance of EDLCs has been tested using cyclic voltammetry, impedance spectroscopy, and charge–discharge techniques. Analysis shows that chemically treated activated charcoal electrodes have almost triple times more capacitance values as compared to the untreated one.     

The explicit interactions of five-membered saturated heterocyclics containing one and two heteroatoms with single water molecule

In this article, the hydrogen bonding interaction between saturated five-membered heterocyclic molecules and water has been investigated. Molecular orbital and density functional theory methods have been used to evaluate the stabilization energies associated with the adduct formation between heterocyclic molecules and water. The hydrogen bond acceptor ability of O, S, Se, and N as members of five-membered ring has been analyzed. The effect of the presence of second heteroatom N in the ring on the hydrogen bond interaction has also been evaluated. Atoms in molecules theory calculations were carried out to characterize the hydrogen bond through the changes in electron density and Laplacian of electron density. A natural energy decomposition analysis and natural bond orbital analysis is also performed to understand the nature of hydrogen bonding interaction in monohydrated five-membered heterocyclic adducts.     

Surface modification of semiconductor photoelectrodes for better photoelectrochemical performance

The present paper describes the modification and solar hydrogen production studies employing a new semiconductor-septum (SC-SEP) photoelectrode ns-TiO₂/In₂O₃ based photoelectrochemical solar cell. The current-voltage characteristics of the above SC-SEP cell revealed that an enhancement in short-circuit current (I_SC) up to three times (5 ～ 14.6 mA cm^?2). The optimum hydrogen production rate was found to be 11.8 lh^?1 m^?2 for 5M H₂SO₄ and with a further increase in H₂SO₄ concentration, the hydrogen production rate was found to be invariant. In yet another part of our study instead of using new SC-SEP solar cell design, we used another new oxide material form such as ns-TiO₂/WO₃. The ns-TiO₂/WO₃ exhibited a high photocurrent and photo-voltage of 15.6 mA cm^?2, 960 mV, respectively. The ns-TiO₂/WO₃ electrode exhibited a higher hydrogen gas evolution rate of 13.8 lh^?1 m^?2. Evidences and arguments are put forward to show that, whereas for the bare ns-TiO₂ electrode, the improvement in the performance of this photo-electrode compared with its original form was due to the higher quantum yield. In the case of ns-TiO₂/In₂O₃ and ns-TiO₂/WO₃ photo-electrodes, the improvement is due to the improved spectral response resulting from decrease of energy band gap.     

Synthesis and Characterization of Some Heteroaromatic Derivatives of 3‐But‐2‐enoyl‐chromen‐2‐one and Their Potential as Anti‐inflammatory Agents

A novel series of chromen‐2‐ones containing pyrazole, isoxazole, oxazine, and thiazine substitutions have been synthesized by reacting 3‐[3‐(4‐chloro‐phenyl)‐acryloyl]‐chromen‐2‐one and 3‐[3‐(3‐methoxy‐phenyl)‐acryloyl]‐chromen‐2‐one with various cyclizing agents such as hydrazine, phenylhydrazine, urea, and thiourea. The structures of all the synthesized compounds were confirmed by the use of IR, ¹H‐NMR, mass spectroscopy, and elemental analysis data. All the newly synthesized compounds were evaluated for their anti‐inflammatory activity at a dose of 100 mg/kg body weight in carrageenan‐induced rat paw edema model. The entire series of the compounds exhibited moderate to good anti‐inflammatory activity, with the percentage inhibition of edema formation ranging from 39.99 to 63.15 against the reference drug ibuprofen (100 mg/kg) that showed 78.96% inhibition at the third hour. Compounds 3a , 3c , and 3d showed good inhibitory activity, whereas compounds 3b , 3e , 3f , and 3j showed moderate inhibitory activity at the third hour.     

Synthesis of Metal‐Free Phthalocyanines in Functionalized Ammonium Ionic Liquids

A convenient, fast, efficient, and ecofriendly synthesis of metal‐free phthalocyanines from various substituted phthalonitriles in different hydroxyalkylammonium ionic liquids in the presence of 1,8‐diazabicyclo‐[5,4,0]‐undec‐7‐ene (DBU) is reported in moderate yields. The effect of concentration of DBU and temperature on the synthesis of phthalocyanine in N‐(2‐hydroxyethyl)‐N,N‐dimethylbutylammonium bromide ionic liquid has been examined, and the ionic liquid has been recovered and reused conveniently.