Effect of antidiabetic drug metformin hydrochloride on micellization behavior of cetylpyridinium bromide in aqueous solution.

Herein, the interaction of an antidiabetic drug, metformin hydrochloride (MHCl), and a cationic surfactant, cetylpyridinium bromide (CPB) is investigated in an aqueous medium. The critical micellar concentration (CMC) of CPB is estimated through conductivity experiments and found to be reduced on adding MHCl and further decreased in the presence of NaCl. The reduced CMC is attributed to the solubilization of MHCl by CPB through micellization and the micellization is found to be thermodynamically spontaneous that experiences an augmentation in the presence of NaCl.

Michler's Ketone: β-Cyclodextrin Host-Guest Inclusion Complex for Enhancing the Ultraviolet Protection Factor of Poplin Cotton Fabric.

Michler's ketone (4,4' bis(N,N-dimethylamino)benzophenone) mk is a potential ultraviolet radiation (UVR) absorber in various materials. In this study, we have tested the UVR filtering ability of mk on cotton fabric. The beta-cyclodextrin (β-CD) inclusion complex of mk enhances ultraviolet protection factor (UPF) drastically.

Defect Engineering Boosted Ultrahigh Thermoelectric Power Conversion Efficiency in Polycrystalline SnSe.

Two-dimensional (2D)-layered atomic arrangement with ultralow lattice thermal conductivity and ultrahigh figure of merit in single-crystalline SnSe drew significant attention among all thermoelectric materials. However, the processing of polycrystalline SnSe with equivalent thermoelectric performance as single-crystal SnSe will have great technological significance. Herein, we demonstrate a high of 2.

Preparation, characterization and molecular modeling studies of the beta-cyclodextrin inclusion complex with benzoguanamine and its analytical application as chemosensor for the selective sensing of Ce.

The inclusion complex of β-cyclodextrin (β-CD) with benzoguanamine (BGA) has been investigated in three states. UV-Visible and fluorescence spectral techniques are used in liquid state. FTIR, NMR and MASS techniques are used in solid state and virtual state studies are done by molecular simulation work.

Recognition of wake-sleep stage 1 multichannel eeg patterns using spectral entropy features for drowsiness detection.

Electroencephalographic (EEG) activity recorded during the entire sleep cycle reflects various complex processes associated with brain and exhibits a high degree of irregularity through various stages of sleep. The identification of transition from wakefulness to stage1 sleep is a challenging area of research for the biomedical community. In this paper, spectral entropy (SE) is used as a complexity measure to quantify irregularities in awake and stage1 sleep of 8-channel sleep EEG data from the polysomnographic recordings of ten healthy subjects.

Preparation and characterization of host-guest system between inosine and β-cyclodextrin through inclusion mode.

Inosine is a nucleoside that is formed when hypoxanthine is attached to a ribose ring (also known as a ribofuranose) via a β-N₉-glycosidic bond. Inosine is commonly found in tRNAs. Inosine (INS) has been used widely as an antiviral drug.

Combined spectroscopic and DFT studies on 6-bromo-4-chloro-3-formyl coumarin.

The FTIR and FT-Raman spectra of 6-bromo-4-chloro-3-formyl coumarin (6B4C3FC) have been recorded in the region 4000-400 and 4000-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands were obtained by the density functional theory (DFT) using 6-31G(d,p) basis set. The harmonic vibrational frequencies were scaled and compared with experimental values.

Vibrational, UV spectra, NBO, first order hyperpolarizability and HOMO-LUMO analysis of carvedilol.

In this work, we have investigated experimentally and theoretically on the molecular structure, vibrational spectra, UV spectral analysis and NBO studies of cardio-protective drug carvedilol. The FT-Raman and FT-IR spectra for carvedilol in the solid phase have been recorded in the region 4000-100 cm(-1) and 4000-400 cm(-1) respectively. Theoretical calculations were performed by using density functional theory (DFT) method at B3LYP/6-31G(d,p) and B3LYP/6-31++G(d,p) basis set levels.

Crystal growth and properties of NLO optical crystal - Butylated Hydroxy Toluene (BHT).

Crystallographic, experimental and theoretical density functional theory (DFT) of Butylated Hydroxy Toluene (BHT) are investigated. The grown crystals were identified by single crystal X-ray analysis. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of BHT is calculated using B3LYP/6-31G(d,p) method on the finite-field approach.

Molecular conformational stability and Spectroscopic analysis of Parared with experimental techniques and quantum chemical calculations.

The complete vibrational assignment and analysis of the fundamental modes of Parared was carried out using the experimental FTIR and FT-Raman data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically from the optimized geometry of the compound from the DFT-B3LYP gradient calculations employing 6-31G(d,p) and 6-311++G(d,p) basis sets. Thermodynamic properties like entropy, heat capacity and enthalpy have been calculated for the molecule.

Spectral investigation and characterization of host-guest inclusion complex of 4,4'-methylene-bis(2-chloroaniline) with beta-cyclodextrin.

The host-guest inclusion complex of 4,4'-methylene-bis(2-chloroaniline) (MBCA) with beta-cyclodextrin (β-CD) was prepared by co-precipitation method and characterized using absorption, fluorescence, fourier transform infrared, differential scanning calorimetry, scanning electron microscopy, atomic force microscopy and X-ray diffraction. The spectral shifts revealed that the aniline ring of 4,4'-methylene-bis(2-chloroaniline) was entrapped in the beta-cyclodextrin cavity. Nano second time resolved fluorescence studies revealed that 4,4'-methylene-bis(2-chloroaniline) exhibits single exponential decay in aqueous medium and bi-exponential in beta-cyclodextrin medium confirmed the formation of 1:1 inclusion complex.

Molecular structure analysis and spectroscopic characterization of 9-methoxy-2H-furo[3,2-g]chromen-2-one with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations.

Experimental and theoretical investigations on the molecular structure, electronic and vibrational characteristics of 9-methoxy-2H-furo[3,2-g]chromen-2-one (9M2HFC) were presented. The vibrational frequencies were obtained by DFT/B3LYP calculations employing 6-311++G(d,p) basis set, were compared with experimental FT-IR and FT-Raman spectral data. The FT-IR spectrum (4000-400 cm(-1)) and FT-Raman spectrum (4000-100 cm(-1)) in solid phase were recorded for 9M2HFC.

A study of vibrational spectra and investigations of charge transfer and chemical bonding features of 2-chloro benzimidazole based on DFT computations.

Benzimidazoles are bicyclic heteroatomic molecules. Polycyclic heteroatomic molecules have extensive coupling of different modes leading to strong coupling of force constants associated with the various chemical bonds of the molecules. To carry out a detailed vibrational spectroscopic analysis of such a bicyclic heteroatomic molecule, FT-IR and FT-Raman spectra of 2-chloro benzimidazole (CBZ) have been recorded in the condensed phase.

N-phenyl-1-naphthylamine/β-cyclodextrin inclusion complex as a new fluorescent probe for rapid and visual detection of Pd(2+).

Inclusion complex between N-phenyl-1-naphthylamine (NPN) and β-cyclodextrin (β-CD) was studied by FT-IR, (1)H and 2D NMR, XRD, FT-Raman, SEM and DSC techniques. The formation of 1:1 stoichiometric inclusion complex of NPN with β-CD was proposed based on the Nuclear magnetic resonance spectroscopy and Molecular docking study. The molecular encapsulation of host-guest inclusion complex based on simple chemosensor has high selectivity and sensitivity for the determination of Pd(2+) ion.

Computation and interpretation of vibrational spectra on the structure of Losartan using ab initio and Density Functional methods.

The solid phase FTIR and FT-Raman spectra of Losartan have been recorded in the region 400-4000 cm(-1). The spectra were interpreted in terms of fundamental modes, combination and overtone bands. The structure of the molecule was optimized and the structural characteristics were determined by Quantum chemical methods.

Spectroscopic analysis of 3-Bromodiphenylamine with experimental techniques and quantum chemical calculations.

In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 3500-100cm(-1) and 4000-400cm(-1), respectively, for 3-Bromodiphenylamine (3BDPA). Theoretical calculations were performed by using Density Functional Theory (DFT) method with 6-31G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED).

DFT computations and spectroscopic analysis of p-bromoacetanilide.

This work presents the characterization of p-bromoacetanilide (PBA) by quantum chemical calculations and spectral techniques. The spectroscopic properties were investigated by FT-IR, FT-Raman and UV-Vis techniques. The structural and spectroscopic data of the molecule were obtained from B3LYP/6-311++ G(d,p) and MPW1PW91/6-311++G(d,p) basis set calculations.

Experimental and theoretical study of p-nitroacetanilide.

The spectroscopic properties of the p-nitroacetanilide (PNA) were examined by FT-IR, FT-Raman and UV-Vis techniques. FT-IR and FT-Raman spectra in solid state were observed in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The UV-Vis absorption spectrum of the compound that dissolved in ethanol was recorded in the range of 200-400 nm.

The spectroscopic (FTIR, FT-Raman and UV-Vis spectra), DFT and normal coordinate computations of m-nitromethylbenzoate.

A combined experimental and theoretical study on molecular structure, vibrational spectra, NBO and UV-spectral analysis of m-nitromethylbenzoate (MNMB) has been reported in the present work. The FT-IR solid phase (4000-400 cm(-1)) and FT-Raman spectra (3500-100 cm(-1)) of MNMB was recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of MNMB in the ground-state have been calculated by using the density functional method B3LYP with 6-31G (d,p) and 6-31+G(d,p) basis sets.

Quantum chemical studies on CdO nanoclusters stability.

The present work aims at understanding the structural stability of Cadmium oxide (CdO) nano-particles of different sizes due to its potential application in the field of optoelectronics and gas sensing. The stable structures of the (CdO)(n) (n=1-8) have been fully optimized with Gaussian 03W program package at B3LYP/6-31G level, and it is found that, for n=1-5, the ring structures is more stable, and for n>5, the three-dimensional structures is more stable than the ring structure. But the stable ring geometries for n>9 are found to be difficult, because the ring structures become more complicated.

Kinetics and mechanism of electrochemical oxygen reduction using platinum/clay/Nafion catalyst layer for polymer electrolyte membrane fuel cells.

This work demonstrates the use of amino functionalized Mg-phyllosilicate clay/Nafion nanocomposite film embedded with Pt nanoparticles (Pt/AC/N) for catalyzing oxygen reduction reaction (ORR) in sulphuric acid medium. Pt/AC/N nanocomposite films were surface characterized using transmission electron microscope. Cyclic and linear scan voltammetry studies were carried out under hydrodynamic conditions taking rotating-ring disc electrode (RRDE) as the working electrode.

Improved oxygen reduction reaction catalyzed by Pt/Clay/Nafion nanocomposite for PEM fuel cells.

A novel Pt nanoparticle (Pt NP) embedded aminoclay/Nafion (Pt/AC/N) nanocomposite catalyst film was prepared for oxygen reduction reaction by sol-gel method. The prepared nanocomposite films were surface characterized using XRD and TEM and thermal stability was studied by TGA. The prepared film has firmly bound Pt NP and could exhibit an improved electro-reduction activity compared to vulcan carbon/Nafion supported Pt NP (Pt/VC/N).

Influence of clay on the adsorption of heavy metals like copper and cadmium on chitosan.

The influence of clay on the adsorption of heavy metals like copper and cadmium on chitosan from simulated industrial wastewater is evaluated. Chitosan-clay blend with ratio of (1:1), (1:2), and (2:1) have been prepared, and these were used as membranes to remove copper and cadmium ions from synthetic industrial wastewater. The chemical parameters for quantities of adsorption of heavy metal contamination have been done, and the kinetics of adsorption has also been carried out.

Destruction of commercial pesticides by cerium redox couple mediated electrochemical oxidation process in continuous feed mode.

Mediated electrochemical oxidation was carried out for the destruction of commercial pesticide formulations using cerium(IV) in nitric acid as the mediator electrolyte solution in a bench scale set up. The mediator oxidant was regenerated in situ using an electrochemical cell. The real application of this sustainable process for toxic organic pollutant destruction lies in its ability for long term continuous operation with continuous organic feeding and oxidant regeneration with feed water removal.