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

A systematic investigation of structural, magnetic and transport properties of NiCr1.9R0.1O4 (R = Eu, Dy and Ho) has been undertaken. Rietveld analysis of powder X-ray diffraction data revealed that all the compounds crystallize in the cubic symmetry with Fdm space group having small volume fraction of orthorhombic phase RCrO3. Both lattice parameter and cell volume decreases with the substitution

TiO2 crystals with different morphologies have been successfully synthesized by simple hydrothermal method. All samples are characterized carefully by XRD, SEM, TEM, and BET techniques and the morphological effect on the photocatalytic activity of the obtained TiO2 crystals has been evaluated by degrading the pollutant molecules. The experimental results show that the TiO2 samples with different morphologies

Here, we synthesized novel chelation-free Zn(II)-complexes (1-3) [ZnCl2L2] of monodentate ligands with L = 2-isopropylimidazole (L1), 2-methylbenzimidazole (L2), and 2-methylbenzoxazole (L3) and evaluated their antibacterial, antioxidant and DNA binding activities. The chelation-free properties of these coordination complexes were confirmed by UV-visible spectroscopy, 1H NMR spectroscopy, single X-ray

Iron(III) complexes having general formula FeLCl2 [where, L = 2-acetylpyridine acetoylhydrazone (APAH), 2-acetylpyridine benzoylhydrazone (APBH), 2-acetylthiophene acetoylhydrazone (ATAH), and 2-acetythiophene benzoylhydrazone (ATBH)] have been synthesized and characterized based on molar conductivity, electronic and IR spectroscopy. The structure of iron(III) complex with APBH ligand is determined

A new series of copper(I) complexes of the type [Cu(L)(PPh3)2]X (1a-c) and [Cu(L)(dppe)]X (2a-c) have been prepared by the reaction of Cu(MeCN)4]X (where X = ClO, BF and PF) with N-(2-quinolinylmethylene)-1,5-dimethyl-2-phenyl-1-pyrazole-3-(2H)-one (L) in presence of triphenylphosphine (PPh3) or 1,2-bis(diphenylphosphino)ethane (dppe) as an ancillary ligand. The UV-visible spectra indicate that, the

Estrogens and estrogen mimics prevalent in aquatic environment are of great environmental concern because of their endocrine disrupting and carcinogenic activities. Looking to the wide variety of natural as well as structurally different synthetic estrogen mimics, a reliable in-vitro assay is required for screening the estrogenic activity of endocrine disrupting compounds (EDCs). Surface plasmon resonance

Three Schiff base ligands which contain N2O2 donors and their oxo-vanadium(IV) complexes have been synthesized. The ligand C14H16N2O2 has obtained as a result of the reaction of 1,4-diaminobutane with 2-furan-carboxyaldehyde within the framework of Schiff base condensation method. The same reaction path is followed replacing 1,4-diaminobutane by 1,6-diaminohexane and 1,8-diaminooctane in separate reactions

Dissolution of freshly prepared molybdenum trioxide in hot aqueous magnesium carbonate followed by crystallization results in the formation of an all-inorganic heptamolybdate compound viz. [Mg(H2O)6]3[Mg(H2O)5(Mo7O24)][(H2O)5Mg (µ2-Mo7O24)Mg(H2O)5]∙6H2O (1). The crystal structure, spectral characteristics, thermal and electrochemical properties of 1 are reported. Compound 1, which crystallizes in the

An attempt has been made to develop a fast, efficient and eco-friendly process for extraction of drug; Rifampicin (RF) from its aqueous solutions using room temperature ionic liquids (RTILs). RTILs viz. 1-butyl-3-methylimidazolium hexafluorophosphate, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, 1-butyl-3-methylimidazolium tetrafluoroborate and 2-Hydroxyethyl-trimethylammonium L-(+)-lactate

The effect of anionic surfactant, di-octylsodium sulphosuccinate (AOT) and nonionic surfactant, polyoxyethylene sorbitanmonooleate (Tween-80) on the hydrolysis of di-2,3-dichloroaniline phosphate was studied spectrophotometrically at 303 K. The influence of inorganic salts on the reaction rate was studied. The added salts viz. KCl, KNO3, and K2SO4 accelerated the rate of the reaction in the presence

A reaction between 1-(furan-2-yl)-3,4-dihydroisoquinoline and thioglycolic acid using N,N-Dicyclohexylcarbodiimide at 0−5 °C has given 10b-(furan-2-yl)-5,6-dihydro-2H-thiazolo[2,3-a]isoquinolin-3(10bH)-one [FUIQTGA]. The interaction between FUIQTGA and DNA has been studied using UV-visible spectroscopy, fluorescence and circular dichroism techniques. Static quenching mechanism is observed from fluorescence

The phosphazenium salts (protic ionic liquids, PILs/protic molten salts, PMOSs) (6a-6d and 7a) of the free phosphazene bases (4a-4d and 5a) have been prepared by the reactions of the corresponding cyclotriphosphazenes with the bulky gentisic acid. The structures of the PMOS have been evaluated using the elemental analyses, FTIR, 1H, 13C{1H} and 31P{1H} NMR data. The molecular and crystal structures

A facile, environmentally friendly one-step reaction for the preparation of luminescent N-doped graphene quantum dots (GQDs) involving a hydrothermal reaction between citric acid and 2-aminoethylphosphonic acid has been designed. Graphene quantum dots have been characterized by UV-visible absorption, FTIR spectroscopy, transmission electron microscopy (TEM), energy dispersive X-ray spectroscopy (EDX)

Two new Co(II) and Cu(II) complexes from an imidazolium ionic liquid based Schiff base 1-{2-(2-hydroxy-5-nitrobenzylideneamino)ethyl}-3-ethylimidazolium tetrafluoroborate have been synthesized and characterized by different analytical and spectroscopic techniques such as elemental analysis (CHN analysis), UV-Visible, 1H-NMR, FTIR, Mass-spectra, Powder X-ray diffraction analysis, magnetic susceptibility

New potentiometric sensitive and selective modified carbon paste (MCPE) electrodes based on ion pair formation between phosphotungestic acid (PTA), sodium tetraphenyl borate (NaTPB), phosphomolybdic acid (PMA) or ammonium reineckate (RN) and oxybutynin hydrochloride (Ox.HCl) has been developed. The proposed electrodes have Nernstian slope values of 58.50±0.71, 58.71±1.20, 54.80±1.30 and 59.20±0.70

By employing two trans-dicyanocobolt(III) building blocks K[Co(bpb)(CN)2] (bpb2- = 1,2-bis(pyridine-2-carboxamido)benzenate), K[Co(bpmb)(CN)2] (bpmb2- = 1,2-bis(pyridine-2-carboxamido)-4-methyl-benzenate) and one 14-membered macrocycle Cu(II) compound as assembling segment, two cyanide-bridged CoIII-CuII complexes {{[Cu(cyclam)][Co(bpb)(CN)2]}ClO4}n·nCH3OH·nH2O (1) and {[Cu(cyclam)][Co(bpmb)(CN)2]2}·4H2O

In this study, non-crystalline manganese tetrahydric orthoborate (MnH4(BO3)2) has been synthesized by using MnSO4.H2O, NaOH and H3BO3 via hydrothermal method. The characterizations of the synthesized compounds have been conducted using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM). Thermal dehydration studies have been conducted using

Powdered nano limestone (NLS) has been investigated as an in-expensive adsorbent for removal of heavy toxic metals such as cadmium and lead from aqueous solutions. Batch experiments has been carried out, the favorable pH for maximum metals adsorption is found to be 6.8 for both. The surface area has increased in case of NLS up to 6.2 m2/g. The adsorption capacity calculated by Langmuir equation is

Photochromism, a fast reversible structural change even at less than a femto second order upon irradiation of light, is largely influenced by the environment such as, polarity of media, existence of non-covalent interactions, hydrogen bonding etc. In this work, the micelle environment has been imposed on [Cu(RaaiR')2]ClO4 and [Ag(RaaiR')2]NO3 (RaaiR' = 1-alkyl-2-(arylazo)imidazole) in MeOH solution

Tuberculosis (TB) remains a disease of global importance with approximately two million deaths annually worldwide. Effective treatment of TB has been hampered by the emergence of drug resistant strains of Mycobacterium tuberculosis. Natural products have a proven global history of treating TB diseases and ailments. Available vast reservoir of chemically diverse natural products that provide new templates

Copper(II) complexes of tetradentate Schiff bases N, N’–disalicylidene–1, 2–phenylenediamine(H2dsp), N, N’–disalicylidene–3, 4–diaminotoluene(H2dst), 4–nitro-N, N’–disalicylidene–1, 2–phenylenediamine(H2ndsp), N, N’–disalicylideneethylenediamine(H2salen) have been synthesized and characterized by elemental analysis, electronic spectra, IR spectra, magnetic susceptibility measurement, EPR, CV and thermal

Three newly synthesized Cu(II) ion selective electrodes based on 1,8-dihydoxyanthraquinone (DHAQ), as an ionophore, have been developed. Carbon paste electrode has been modified with DAHQ (sensor I), graphene and DHAQ (sensor II) and multi-walled carbon nanotubes (MWCNTs) and DHAQ (sensor III), in order to improve the conductivity and transduction of chemical signal to electrical signal. Under optimized

Staphylococcal enterotoxin B (SEB) is responsible for large number of food poisoning cases throughout the world. SEB is an exotoxin and it is one of the several harmful substances produced by the bacterium Staphylococcus aureus. Therefore, it is required to develop methods for the sensitive, reliable, reproducible, cheaper, easy to use and rapid detection of SEB. An electrochemical immunosensor has

An ionic liquid-supported Schiff base 1-{2-(2-hydroxy-5-bromobenzylamine)ethyl}-3-ethylimidazolium tetrafluoroborate and its Fe(III) and Cr(III) complexes has been prepared and characterized by various analytical and spectroscopic methods such as elemental analysis, UV-visible, FTIR, 1H NMR, mass spectra, TGA/DTG, molar conductance and magnetic susceptibility measurements. Based on these spectral studies

ZrO2, Mo(VI)/ZrO2, SO42-/ZrO2 and Pt-SO42-/ZrO2 supported on honeycomb monoliths have been prepared and characterized for their physico-chemical properties such as surface acidity, crystalinity, functionality and morphology. These materials have been used as solid acid catalysts in the pinacol rearrangement of benzopinacol under microwave irradiation. A few diols have also been subjected to pinacol

Dissolution of a fine powder obtained by mechanochemical grinding of cobaltous carbonate with 4-nitrobenzoic acid (4-nbaH) in hot dimethylsulfoxide (DMSO) followed by slow evaporation of the solvent resulted in the formation of cis-diaquabis(dimethylsul-foxide)4-nitrobenzoatocobalt(II) 4-nitrobenzoate 1 in good yield. The title compound [Co(H2O)2(DMSO)2(4-nba)]4-nba 1 crystallizes in the centrosymmetric

In laboratories dealing with radioactive samples it is important to minimize both the sample size and also the associated waste generated in an analysis. To meet this objective a rapid conductometric titration technique is developed to determine boron in the moderators of Pressurized Heavy Water Reactors (PHWR’s). Using this novel PC interfaced titration facility a minimum tenfold reduction in sample

Using a model for performance of penicillamine (PCA) anti-cancer drug on selenium-cyclic peptide nanoparticle (CPSeNP), 11 noncovalent configurations have been investigated. Se8 ring model and cyclooctaglycine have been used for selenium nanoparticle (SeNP) and cyclic peptide (CP), respectively. Binding energies, quantum molecular descriptors and solvation energies have been studied in gas phase and

The thermophysical properties like density, speed of sound and viscosity have been measured for different molalities of sucrose in aqueous and different concentrations of aqueous solutions of an ionic liquid, 1-butyl-3-methylimidazolium hexafluorophosphate, at different temperatures and atmospheric pressure. The results are explained in terms of acoustic parameters like apparent molar volume, apparent

Under microwave solvent free conditions, bare iron magnetic nanoparticles (Fe3O4-MNPs) have been silica coated, amine functionalized and gallic acid grafted, in presence and absence of tetraethylorthosilicate (TEOS). The synthesized adsorbents in both cases have been followed up by Fourier transform infrared, scan electron microscopy and transmission electron microscopy analyses to verify and compare

The present study is concerned with the preparation of perovskite-type oxide film electrodes of La, Cu and Co having composition La1-xCuxCoO3 (0 ≤ X ≤ 0.8) on Ni conducting support and study of their electrocatalytic properties towards oxygen evolution reaction (OER) in alkaline medium. Materials have been synthesized by using malic acid sol-gel route at pH 4.00. X-ray diffraction study of the material

An organometallic Schiff base (2-(1-((4-aminopyridin-3-yl)imino)ethyl)cyclopenta-2,4-dien-1-yl) (cyclopenta-2,4-dien-1-yl)iron (L) and eight transition metal complexes have been prepared by reacting 3,4-diaminopyridine with 2-acetylferrocene in 1:1 molar ratio for ligand formation and by reacting Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and Cd(II) chlorides with ligand in 1:1 molar

A zinc(II) acetate complex with a urea-functionalized pyridyl ligand, [ZnL2(OAc)2]·2H2O (1) (L = N-(4-chlorophenyl)-N'-(4-pyridyl)urea), has been synthesized by the reaction of L with Zn(OAc)2·2H2O under water-containing condition. X-ray single-crystal diffraction analyses reveal that 2-D sheetlike network structure has been formed by the urea N−H×××Npyridyl interactions and C–H···O interactions in

In this study we have calculated global and local DFT reactivity descriptors for isomeric pyrano-, thiopyrano- and selenopyranopyrroles. The geometric optimization of the obtained structures have been realized with the density functional theory (DFT, B3LYP) at the level of 6-311G(d,p) and show these isomers have planar configurations. The structural properties such as dipole moments, bond lengths and

The excess molar volumes (VmE) for binary liquid mixtures of cyclohexane+2-ethoxyethanol have been calculated from the experimental values of density and ultrasonic velocity at temperatures 303.15, 308.15, 313.15 and 318.15 K and atmospheric pressure over the entire composition range. The results have been used to estimate the partial molar volumes m,i of the components. The excess values have been

The optimum conditions for the determination of manganese at low concentrations have been developed employing differential pulse polarography. The limit of quantification of 1.04 µg mL–1 has been achieved. The possible interference of coexisting metal ions has been examined and ruled out. The method has been successfully applied for the analysis of manganese in industrial waste samples.

Densities (ρ) and speed of sound (u) of binary liquid mixtures of Ricinoleic acid with some halobenzenes at 303.15, 308.15 and 313.15 K and atmospheric pressure have been reported over the entire composition range. From the experimentally measured density (ρ), excess molar volumes (V), have been calculated. Deviation of the speeds of sound (u), isentropic compressibility (ks), deviation in isentropic

Fluorescent pyrene nanoparticles (PyNPs) have been prepared by a reprecipitation method in the presence of sodium dodecyl sulphate (SDS) as a stabilizer. The formation of PyNPs has been confirmed by dynamic light scattering (DLS), UV-visible absorption spectroscopy, fluorescence spectroscopy and excited state lifetime measurements. DLS results of PyNPs shows a narrow size distribution with average