In this paper, the structural, electronic, non-linear optical (NLO) properties and vibrational frequencies of 4-(methoxycarbonyl)-phenylboronic acid have been examined theoretically using ab initio Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods applying the standard 6-311++G(d,p) basis set. 1H- and 13C NMR chemical shifts are calculated by employing the direct implementation of

Seven novel lead compounds, acting as NNRTIs of HIV-1, are extracted from a database of, in silico de novo designed, 500 compounds. Functional group based computational molecular modelling techniques are used for such design of Acylthiocarbamate derivatives. Effect of structural characteristics on the antiviral activity of these derivatives has also been studied. Statistical regression techniques namely

Four ionic salts of N, N-disulfodiisopropylammonium cation with complex anionic speciation of metal chlorides such as [FeCl4]-, [NiCl4]2-, [Zn2Cl6]2-/[Zn4Cl10]2-, [CoCl4]2-/[CoCl3]- have been synthesized and characterized with FTIR, NMR, TGA, Raman and electronic spectra. Comparative Brønsted and Lewis acidic strength of the salts have been assessed for catalytic uses in organic reactions via UV-visible

The kinetics of oxidation of L-lysine by diperiodatonickelate(IV) (DPN) in aqueous alkaline medium at a constant ionic strength of 0.60 mol dm-3 has been studied spectrophotometrically. The reaction shows first order in diperiodatonickelate(IV) and less than unit order dependence each in lysine and OH- ion concentrations. The addition of periodate retards the reaction, while the product nickel(II)

Methyl acetate has been synthesized by the reaction between acetic acid and methanol in an experimental batch reactor. The reaction has been carried out homogeneously without using any catalyst and heterogeneously by using Amberlyst 16 resin catalyst. The reaction is performed using different temperatures in the range of 318.15-333.15 K. The reaction catalyzed by Amberlyst 16 is found faster than the

Metal oxide nanoparticles (MONPs) are the most important class of nanoparticles regarding the volume of production and application potential in diversified fields. The research domain of MONPs is vastly expanding and rationally million of bytes are utilized to cover the literature each day around the globe. They can be synthesized in a variety of processes and the MONPs produced through different processes

The viscosities, η and refractive indices, nD of pure acetonitrile, methyl methacrylate, ethyl methacrylate, n-butyl methacrylate and of their binary mixtures with acetonitrile as the common component, covering the entire composition range has been measured at temperatures (298.15, 303.15, 308.15, 313.15 and 318.15) K and atmospheric pressure. Using these experimental data, the deviations in viscosity

In the title compound [Ni(C7H5O2Br)2(H2O)2]H2O, the Ni atom adopts distorted octahedral geometry in which the bidentate ligand acts as O,O’ donor defining an equatorial plane and water molecules occupy the axial positions. It is a mononuclear compound. This compound is crystallized on the monoclinic system, space group P21/c with the unit cell parameters a = 18.4561(8) Å, b = 7.3442(4) Å, c = 14.5786(8)Å

In this paper, using loess particles (LoP), a kind of extremely common and inexpensive natural silicate particles with metastable structure, as inorganic carrier, the petaloid Bi2S3nanowires have been loaded by in-situ depositing, which afforded loess particles loaded petaloid Bi2S3nanowires (PBiNw@LoP) with one-step hydrothermal procedure. Scanning electron microscopy, Fourier transform infrared spectroscopy

Supramolecules mediated porous metal nanostructures are meaningful materials because of their specific properties and wide range of applications. Here, we describe a general and simple strategy for building Au-networks based on the guest-induced 3D assembly of Au nanoparticles (Au-NPs) resulted in host-guest interaction resolved sulfonatocalix[4]arene (pSC4)-modified Au-NPs aggregate. The diverse guest

Breast cancer is the second largest killer disease among women globally. Annually approximately 48,000 women die of breast cancer. Breast cancer patients are at high risk of developing malnutrition from the underlying disease as well as from various drug regimen, chemotherapy and or radiotherapy interventions. As we work for personalized medicine for breast cancer, a personalized nutrition for breast

In this work, sugar-based bis-triazole appended disulfide was synthesized, characterized and the molecular structure is confirmed through different spectral techniques like NMR (1H, 13C), FTIR and mass spectroscopy. Since the target molecule possesses suitable core moiety, we anticipate that the synthesized sugar-based bis-triazole appended disulfide derivative can act as a sensor.

New soluble and insoluble Ta, Mo and Sb pentachloride complex catalysts have been prepared using pyridine and polymer supported cross-linked (poly-4-vinyl pyridine) beads (PSCPVP), respectively. The prepared catalysts are characterized with FTIR, SEM, EDAX, CHN and TGA. The catalytic activities of these catalysts have been examined for esterification of acetic acid with butanol through gas chromatographic

An electrochemically active tin telluride (SnTe) decorated graphene oxide (GO) (SnTe@GO) nanocomposite has been synthesized through simple experimental method and used the same for surface modification of glassy carbon electrode, thus developed a new efficient SnTe@GO/GCE which in turn has been demonstrated as a sensor for identification and quantification of nitrite species in water samples. Common

Solar cells based on lead-free double perovskites as absorber layer is an environment friendly, stable alternative for the conventional lead based hybrid halide perovskites. A comprehensive theoretical study on the optical and electronic properties of all-inorganic double perovskite with A2BB’X6 stoichiometry is done using density functional theory. Doping studies on (RbxCs1-x )2AgBiBr6 perovskite

An efficient and easy template-free method for the preparation of hierarchical porous carbons (HPCs) has been developed using low-priced coal tar pitch (CP) as the starting material. Application of the diketone (-COCO-) radical provides a carbonyl methylene group for polycyclic aromatic hydrocarbons by condensation and produces an effective micro-mesoporous network with a high specific surface area

Knowledge on charge-transfer complexes of drugs is important to understand the drug-receptor binding mechanism. Here, we have been synthesized the organic charge transfer complex of Benzimidazolium picrate (BP) and confirmed its molecular structure and carbon skeleton by 1H and 13C NMR spectral analysis. Asymmetric unit of BP consists of one benzimidazolium cation and a monovalent anion of picric acid

carboxymethyl cellulose (CMC) has been effectively synthesized with high yield and purity. With the prolongation of time after model establishment, the values of Schirmer Ⅰ test (S Ⅰ t) and breakup time of tear film gradually decreased. The α-MSH and CMC alone could ameliorate corneal tissue damage and corneal morphological abnormalities in the dry eye to some extent. However, compared with monotherapy

Taking Rhein as the lead compound, ten esters of rhein were synthesized by esterification. For synthesis of smaller steric hindrance alcohols, SOCl2 was used as a catalyst to synthesize methyl, ethyl and butyl esters. For lager steric hindrance alcohols, dicyclohexyl carbodiimide (DCC) was used as dehydrating agent, and 4-dimethylaminopyridine (DMAP) was used as the catalyst to synthesize isopropyl

Four tetrandrine (TET) derivatives (IVa-IVd) have been synthesized by Suzuki reaction of boronic acid derivatives and 5-bromo-tetrandrine obtained by bromination using tetrandrine as the starting material. The structures are analyzed by 1H NMR, 13C NMR and ESI-MS. The inhibition activities of IVa-IVd against HL60 and A549 cancer cell lines have been investigated by CCK-8 assay. The compounds having

In this work, we have used Stöber method to prepare 200 nm SiO2 particles and then immobilized metal affinity ligand iminodiacetic acid (IDA) and charged them with Ni2+ ions. The particles show high absorption efficiency to bovine hemoglobin and the maximum extraction amounts reached 43.4 mg/g. The particles have been applied to separate a model protein mixture of bovine hemoglobin (BHb) and bovine

In this study, we have focused on preparation, fabrication and characterization of polycaprolactone and beta tricalcium phosphate (PCL/β-TCP) composite scaffolds that are used for bone tissue engineering applications. The electrospun composites have been characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and field emission scanning electron microscopy (FESEM).

In this study, we have synthesized a composite using carbon material derived from bio-inspired onion peel morphology like 2D trigona carbon nano petals (TCP) incorporated with ferrocene (FC). The FC is added with the purpose of improving the electrochemical behaviour of TCP. Further, to increase the number of electrochemically active sites in the composite, gold nanoparticles (AuNPs) were again decorated

In this study, we investigated mechanisms of photoinduced electron transfer from a conjugated polymer (poly(2-methoxy-5-(2-ethylhexyloxy) 1,4-phenylenevinylene (MEH-PPV) to titanium dioxide (TiO2) nanoparticles (acceptor) through steady-state photoluminescence (PL) spectroscopy. Since mixed phase TiO2 has better photocatalytic compared to single phase, it is an efficient charge separation process during

Nanoparticles of zinc oxide (ZnO NPs) have been synthesised from naturally available Eggplant, Solanum melongena leaf extract. The methodology has been optimized to obtain ZnO NPs which as are characterized using UV-Visible, X-ray diffraction (XRD), Scanning Electron Microscope (SEM) and FT-Infra red (FTIR) tools to confirm their nano dimensions and chemical properties. The SPR band is obtained at

Industrial effluents, particularly from dye industry, is one of the major causes of serious concern as it contaminates the environmental water resources and affect human health. Treatment of such contaminants is a challenging area of interest to researchers. In this context, here, we have explored degradation and mineralization of Direct Blue (DB71) dye in aqueous solution by means of ultrasound irradiation

Core-shell nanomaterials have emerged as a frontier area of focus in materials chemistry and catalysis. Here, we have explored the photocatalyst potential of a double layered core-shell material comprising a rare earth material as core and silica, zinc oxide as the subsequent shell materials. The prepared core-shell has average particle size of 40-60 nm, and the material has been characterized by FTIR

In this study, KHf0.5Te1.5O6 (KHTO) semiconductor has been synthesized by the solid-state method. The synthesized material is characterized using X-ray diffraction, Fourier transform infrared spectroscopy, UV-visible diffuse reflectance spectroscopy, field emission-scanning electron microscopy, energy dispersive spectroscopy, X-ray photoelectron spectroscopy and N2 adsorption/desorption measurements

The present investigation is based on an in vitro incompatibility study between valsartan and hydrochlorothiazide by spectroscopic and reverse-phase high-pressure liquid chromatography (RP-HPLC) methods. The method has been developed and validated by ultraviolet (UV) spectroscopic method using methanol and water (1:4) as the solvent. The RP-HPLC study has been carried out using acetonitrile, methanol

This work describes the preparation of zinc oxide nanoparticles (ZnO NP) from onion extract through a combination of microwave irradiation and muffle furnace in less than 2 h. Characterization with UV-visible, FTIR, and XRD has confirmed successful formation of nanoparticles. TEM analysis displays the nanoparticles to be spherical shaped with an average size of 6.4 nm. The developed ZnO NP film displays

Novel 2, 4-dinitrophenyl hydrazine based Schiff bases (L1-L3) has been successfully synthesized and characterized. The ultrasonic velocity (C) and density (ρ) has been measured for the synthesized Schiff bases with DMSO (Dimethyl sulfoxide) solvents at 300 K. Using these experimental data ultrasonic Velocity, adiabatic compressibility, intermolecular free length and specific acoustic impedance have

Electrochemistry is used in generation of metallic nano zinc wire from aqueous zinc chloride. For this electrochemical process we have designed a unit galvanic cell. During the electrochemical process both aliphatic and aromatic nitro and azide compounds undergo facile reduction to the corresponding amines. ZnCl2 is used as stoichiometric reagent and causes electrochemical deposition of zinc in cathode

Carbon decorated cadmium sulfide nanoparticles have been synthesized by chemical precipitation method in aqueous medium using dichloroacetic acid as a complexing agent to study their optical and photocatalytic properties. Carbon nanoparticles have been prepared from waste peanut shells by simple pyrolysis method. The as-prepared materials have been characterized by XRD analysis, UV-visible diffuse

Zirconia modified chitosan beads (Zr-CTS) have been synthesized as adsorbent for fluoride ions from water bodies. The beads have been characterized using FTIR, SEM, EDX, TG-DTA and BET surface area analysis. Batch adsorption parameters are performed for defluoridation of water using the prepared composite. The pH point of zero charge was found to be 5.7. Maximum efficiency of the adsorbent is observed

This work deals with the interactions among cetyltrimethylammonium bromide (CTAB), sodium dodecyl sulfate (SDS) with α-chymotrypsin (α-CT) and trypsin in aqueous medium on pH 7.75 by conductivity and surface tension measurements. The critical micelle concentrations (CMC), surface parameters i.e., the maximum surface excess concentration (Γmax), minimum area per surfactant molecule (Amin), the surface

A simple, rapid, sensitive, specific, eco-friendly and stability-indicating linear gradient liquid chromatographic method (RP-UHPLC) for simultaneous estimation of assay and its related compounds in Meropenem API samples is developed and validated. Chromatographic separation was achieved on Zorbax Eclipse plus C18, (100 x 4.6) mm, 3.5 µm RRLC short column and 10 mM potassium dihydrogen orthophosphate

The study of physico-chemical properties of vancomycin hydrochloride is an important parameter in the pre-formulation analysis of a drug. Pre-formulation study provides important information for formulation design or support the need for molecular modification. The main objective of pre-formulation is to develop a stable and an effective drug, with a safe dosage. Therefore, properties like specific

Thermophysical properties, namely, density (ρ) and speed of sound (u) of binary mixtures of 1-butyl-3-methylimidazolium methyl sulphate [BMIM][MeSO4] ionic liquid (IL), with acetic acid or propionic acid have been measured in the mole fraction range from 0.1 to 1.0 at temperature ranging from 293.15 to 313.15 K at a 5 K interval, under atmospheric pressure of 101 kPa. From these measured values, the

The intermolecular interaction between diphenylamine (DPA) and p-sulfonatocalix[4]arene (p-SC4) is studied by experimental and computational techniques. The 1:1 stoichiometry of the inclusion complex is deduced from fluorescence titration using Job’s method. The tendency of binding of DPA with p-SC4 is analyzed from emission, excited state lifetime and cyclic voltammetry techniques. The binding constant

Anti-oxidant mechanism of the pachypodol is computed with the aid of density functional theory (DFT) in the light of B3LYP (B3, Lee-Yang-Parr correlation function) and M06-2X (highly parameterized, exchange correlation function) using 6-311G(d,p) basis set in the Gaussian 09 software package. This investigation aims to prove the better reaction enthalpies among hydrogen atom transfer (HAT), sequential

In this study, we have calculated the thermodynamic properties, especially in determining the theoretical acidic properties and pKa values of organic compounds, as enthalpy (ΔH, kcal/mol), heat capacity (C, cal/Kmol), entropy (ΔS, cal/Kmol), and free energy (ΔG, kcal/mol) of 47 different solvents with the MOPAC 2016 computer program at 298 K used in semi-empirical quantum methods (PM7, PM6, PM6-DH2

The photoinduced electron transfer interaction between a luminescent metal-ligand probe, [Ru(dmbpy)3]2+ and quinones have been investigated by absorption and fluorescence spectroscopy. The reactions of quinones with the excited state ruthenium(II) complex in DMF have been studied by luminescence quenching technique and the bimolecular quenching rate constant kq values are found close to the diffusion

Design of nitrate and phosphate carrying molecular scaffolds is significant in various sectors of applied interest. Motivated towards this interesting field, herein a combined experimental-DFT study of zeolite-A is reported. The sorption efficiency of this complex framework towards nitrate and phosphate ion has been analyzed. The implications of surface modification, change in pH and temperature upon

The interactions between cyanoacrylate type of glue and model compounds for dinitrotoluene (DNT) and trinitrotoluene (TNT) are investigated using mainly spectroscopic techniques. Electrostatic fields emanating from dispersion and dipole interactions are thought to dominate the energy of interaction without any evidence for hydrogen bonding between the glue and any of the substrates. Vibronic spectral

The simultaneous determination of ascorbic acid, rutin and quercetin in the food and health products on the glassy carbon electrode have been investigated by adsorptive stripping differential pulse voltammetry (AdSDPV) with the aid of chemometrics. In the pH 5.2 KH2PO4 – Na2HPO4 buffer solution, both rutin and quercetin has shown a pair of sensitive reversible oxidation-reduction peak, while ascorbic

In this work decolourisation of organic dyes such as Reactive Blue 52 and Reactive Orange 107 from aqueous solution by PANI-CoCl2 composite have been studied. Polyaniline (PANI) is a viable conducting polymer because of its unique proton dopability, excellent redox recyclability, chemical stability, variable electrical conductivity, low cost and ease of synthesis. The morphology of PANI-CoCl2 composite

Three novel coumarin derivatives have been designed and facilely synthesized, namely 6-[bis-(2-acetoxyethyl)aminomethyl]-4-methyl coumarin (BAMC), 4-(trans-4-methylformate-styryl)-6-[bis-(2-acetoxyethyl) aminomethyl]-coumarin (TSAC) and Trans-4-[2-(benzimidazole-2-substituted)vinyl]-6-methyl coumarin (TBVC). The synthesis route of the coumarin derivatives via various reactions including Pechmann, Wittig

A flexible magnetic and fluorescent sensing for the recognition and detection of bisphenol A (BPA) based on a hybrid magnetic Fe3O4@silica nanoparticle@Mn:ZnS quantum dots@molecularly imprinted polymers nanoparticles (Fe3O4@SiO2@QDs@MIPs NPs) has been designed. Because of the high selectivity of MIPs, the strong fluorescence property of Mn:ZnS QDs, good magnetism of Fe3O4 and good water solubility

Densities and speed of sound have been measured experimentally for binary mixtures of terpinolene with cresols (o-cresol, m-cresol, p-cresol) at three different temperatures 303.15, 308.15 and 313.15 K at atmospheric pressure. From primary physical properties, some secondary properties like molar volume (Vm), excess molar volume V, partial molar volume (,i) excess partial molar volume (,), apparent

Metal based biologically active compounds have been synthesized by microwave assisted template condensation method and characterized by spectro-analytical techniques like molar conductance, UV-visible, infrared and mass spectroscopy and thermogravimetric analysis. The metal is arranged in octahedral geometry surrounded by tetradentate ligand framework. The binding affinity of all the metal complexes

In this paper we have reported mono- and dinuclear molybdenum compounds containing doubly bridging pymS (pyrimidine-2-thiolato) and P(Fu)3 {(Fu = (2-furyl)phosphine)} or P(OMe)3 (trimethyl phosphite). One-pot reaction between [Mo(CO)3(NCMe)3] and pymSH (pyrimidine-2-thiol) in the presence of P(Fu)3 in THF at 50 °C gives the previously reported eight coordinate compound [Mo(к2-pymS)4] (1) in 17% yield

We report a facile method for the synthesis of Na+/Ca2+ ions modified TiO2 xerogels by coprecipitation followed by calcination process. The resultant materials are well characterized by powder X-ray diffraction, Raman spectroscopy, ultraviolet-visible diffuse reflectance spectroscopy and high resolution transmission electron microscopy. Presence of sodium and calcium ions can influence the crystallinity

Kinetic and mechanistic investigations have been made on the displacement of the two aqua molecules from the complex 1 i.e., [Pt(2,2′-bipyridine)(H2O)2]2+ represented as {Pt(bpy)} (bpy = 2,2′-bipyridine) at pH 4.0. All the substitution reactions have been monitored at 264, 284 & 317 nm, where the spectral difference between the reactant and product is maximum. Two consecutive reaction steps have been

This paper deals with the validation of a method for the determination of iron in spectrophotometric method in aqueous medium. The method is based on complex formation of iron with thioglycolic acid in alkaline medium in presence of a masking agent to produce a red purple chelate that has an absorption maximum at 535 nm wavelength. Beer-Lambert law is obeyed and linear calibration curves are obtained

The aqueous suspension of fluorescent pyrene nanoparticles (PyNPs) have been prepared by a reprecipitation method in the presence of sodium dodecyl sulphate (SDS) as a stabilizer. The PyNPs shows bathochromically shifted aggregation induced enhanced emission in the spectral region 400 nm to 600 nm peaking at 466 nm where Riboflavin (RF) absorbs strongly. The systematic fluorescence resonance energy

The electronic structure and photophysical properties of three Ir(III) complexes with the substituted 5,5′-di(trifluoromethyl)-3,3′-bipyrazole(bipz) ligand have been theoretically investigated by using density functional theory and time-dependent density functional theory method. The calculated results show that the energy gaps between of LUMO and HOMO (ΔEL→H) of complexes 1, 2 and 3 are gradually

A mix-phase (anatase-rutile) nanocrystalline titania particles were successfully synthesized in a non-aqueous solvent medium using a novel approach of controlled hydrolysis of titanium isopropoxide. The hydrolysis was carried out by the controlled release of water molecules from simple Schiff base formation reaction of anisaldehyde employing aniline as an amine component in isopropanol solvent medium

BiVO4 has been successfully synthesized by solid state method and doped by barium in the sites of bismuth in 3%, 6%, 9% and 15% to form Bi1-xBaxVO4 (x = 0.03, 0.06, 0.09 & 0.15). The products have been characterized using powder X-ray diffraction, diffuse reflectance spectroscopy, scanning electron microscopy, energy-dispersive X-ray spectroscopy and photoluminescence spectroscopy. The band gap of

In this paper, CuO nanoparticles have been electrodeposited onto the film of multiwalled carbon nanotubes (MWCNTs) modified carbon paste electrode (MWCPE), which fabricated a sensitive nano-copper oxide coated multi-walled carbon nanotubes modified carbon paste electrode (CuOnano/MWCPE) to detect nitrite. Scanning electron microscope (SEM) image have indicated that copper oxide nanoparticles desposited

Polyaniline(PANI)/graphene modified flexible, disposable polyester overhead projector (OHP) strips for non-enzymatic detection of ascorbic acid (AA) and uric acid (UA) is demonstrated in the current work. The deposition of PANI on the 3-aminopropyltrimethoxy silane (APTMS) modified OHP have been optimized through electrochemical impedance spectroscopy. Graphene is coated on another end. The PANI/graphene