Performance of Caesalpinia sappan heartwood extract as photo sensitizer for dye sensitized solar cells.

A natural dye extracted from Caesalpinia sappan heartwood was used as photo sensitizer for the first time to fabricate titanium dioxide (TiO2) nanoparticles based dye sensitized solar cells. Brazilin and brazilein are the major pigments present in the natural dye and their optimized molecular structure were calculated using Density functional theory (DFT) at 6-31G (d) level. The HOMO-LUMO were performed to reveal the energy gap using optimized structure.

Sonication effect on the reaction of 4-bromo-1-methylbenzene with sodium sulfide in liquid-liquid multi-site phase-transfer catalysis condition - kinetic study.

The synthesis of di-p-tolylsulfane from the reaction of 4-bromo-1-methylbenzene (BMB) with sodium sulfide was carried out using a multi-site phase-transfer catalyst (MPTC) viz., 1,4-dihexyl-1,4-diazoniabicyclo[2.2.

Growth, spectral, anisotropic, second and third order nonlinear optical studies on potential nonlinear optical crystal anilinium perchlorate (AP) for NLO device fabrications.

A new semiorganic nonlinear optical material anilinium perchlorate was grown by the slow evaporation technique using water as solvent. The solubility and meta stable zone width were determined. The anilinium perchlorate crystal belongs to orthorhombic system with noncentrosymmetric space group P2₁2₁2₁.

Effect of ultrasound in the free radical polymerization of acrylonitrile under a new multi-site phase-transfer catalyst - a kinetic study.

The kinetics of polymerization of acrylonitrile (AN) was carried out under heterogeneous condition using a new multi-site phase-transfer catalyst (MPTC), viz., N,N'-dihexyl-4,4'-bipyridinium dibromide in the presence of water soluble initiator, potassium peroxydisulphate (PDS) under chlorobenzene/water two phase system assisted by ultrasound irradiation at constant temperature 60+1°C under nitrogen atmosphere. The rate of polymerization increases with an increasing the concentrations of AN, MPTC and PDS.

Ultrasound assisted arylation of benzyl alcohol with 4-nitrochlorobenzene under a new multi-site phase-transfer catalyst in solid-liquid condition.

The ultrasound assisted preparation of 1-(benzyloxy)-4-nitrobenzene from the reaction of 4-chloronitrobenzene (CNB) and benzyl alcohol was carried out successfully using potassium hydroxide and catalyzed by a new multi-site phase-transfer catalyst (MPTC) viz., 1,3,5-triethyl-1,3,5-trihexyl-1,3,5-triazinane-1,3,5-triium trichloride in a solid-liquid reaction condition (SL-MPTC). The advantage of using SL-MPTC is to avoid a serious hydration of potassium salt of benzyl alcohol in the reaction between 4-chloronitrobenzene (CNB) and benzyl alcohol.

Synthesis, spectral analysis, optical and thermal properties of new organic NLO crystal: N,N'-Diphenylguanidinium Nitrate (DPGN).

A new organic NLO material N,N'-Diphenylguanidinium Nitrate (DPGN) single crystal was grown by slow evaporation technique using methanol as solvent. Single crystal X-ray diffraction and powder X-ray diffraction experiments were carried out in order to confirm the structure and crystalline nature of DPGN crystal. Wide band gap of 3.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: a density functional theory.

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm(-1) and 4000-50 cm(-1) respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data.

Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory.

The FTIR and FT-Raman spectra of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol have been recorded in the region 4000-400 cm(-1)and 4000-100 cm(-1) respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental vibrational modes of the compound were carried out. The optimized molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering were calculated by HF and density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) quantum chemical method with 6-31G(d,p), 6-31+G(d,p), 6-31++G(d,p) basis sets.

Natural dye extract of lawsonia inermis seed as photo sensitizer for titanium dioxide based dye sensitized solar cells.

Natural dye extract of lawsonia inermis seed were used as photo sensitizer to fabricate titanium dioxide nanoparticles based dye sensitized solar cells. Pure titanium dioxide (TiO2) nanoparticles in anatase phase were synthesized by sol-gel technique and pre dye treated TiO2 nanoparticles were synthesized using modified sol-gel technique by mixing lawsone pigment rich natural dye during the synthesis itself. This pre dye treatment with natural dye has yielded colored TiO2 nanoparticles with uniform adsorption of natural dye, reduced agglomeration, less dye aggregation and improved morphology.

Experimental and theoretical spectroscopic analysis, HOMO-LUMO, and NBO studies of cyanuric chloride.

The vibrational spectral analysis of cyanuric chloride was carried out by using FT-Raman and FT-IR spectra in the range 100-4000cm(-1) and 400-4000cm(-1) respectively. The structure optimization was done and structural characteristics were determined by Density Functional Theory (B3LYP) method with 6-31G(d,p) and 6-311++G(d,p) basis sets. The vibrational wavenumbers have been calculated and scaled values are compared with experimental FT-IR and FT-Raman spectra.

Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations.

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of Isoleucine (2-Amino-3-methylpentanoic acid). The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments, thermodynamics properties, NBO analyses, NMR chemical shifts and ultraviolet-visible spectral interpretation of Isoleucine have been studied by performing MP2 and DFT/cc-pVDZ level of theory. The FTIR, FT-Raman spectra were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1) respectively.

Hepatoprotective activity of methanolic extract of Syzygium jambos (Linn.) leaf against paracetamol intoxicated Wistar albino rats.

Hepatoprotective activity of methanolic extract of Syzygium jambos (Alston) (Linn.) leaves against Paracetamol-induced hepatic damage in Wistar albino rats was observed at two different doses, 100 and 200 mg/kg body weight. The healthy control, disease control, and standard drug Silymarin-treated groups were also maintained for the comparison.

(2E,4E)-Ethyl 5-(2,4-di-chloro-phenyl-sulfon-yl)penta-2,4-dienoate.

In the title compound, C13H12Cl2O4S, both C=C double bonds adopt an E conformation. The S atom has a distorted tetra-hedral geometry with bond angles ranging from 103.03 (12) to 118.

Molecular structure and vibrational spectroscopic investigation of melamine using DFT theory calculations.

The FT-Raman and FT-IR spectra for melamine have been recorded in the region 4000-100cm(-1) and 4000-400cm(-1), respectively compared with the harmonic vibrational frequencies calculated using density functional theory method (B3LYP) by employing 6-31G(d,p) and 6-311++G(d,p) basis set with appropriate scaling factors. Optimized geometries of the molecule have been interpreted and compared with the reported experimental values. The experimental geometrical parameters prove satisfactory concurrence with the theoretical prediction from DFT.

Synthesis, Characterization, and In Vitro Antimicrobial and Anticancer Evaluation of Copolyester Bearing 4-Arylidene Curcumin in the Main Chain.

Synthesis of random copolyester bearing 4-arylidene curcumin M 1 in the polymer backbone was prepared by solution polycondensation method. The influence of copolyester bearing 4-arylidene curcumin M 1 unit on the properties of copolyester such as inherent viscosity, solubility, and thermal stability was investigated and studied in detail. The inherent viscosity and polydispersity index of the copolyester were found to be 0.

Facile Synthesis, Characterization, and In Vitro Antimicrobial and Anticancer Activities of Biscoumarin Copolyester Bearing Pendant 3-(Trifluoromethyl)Styrene.

Synthesis of random biscoumarin copolyester bearing pendant 3-(trifluoromethyl)styrene was prepared by the reaction of biscoumarin monomer 3 and hydroquinone 5 with azeloyl chloride. The influence of pendant 3-(trifluoromethyl)styrene unit on the properties of copolyester such as inherent viscosity, solubility, and thermal stability was investigated and compared in detail. The inherent viscosity and polydispersity index of the copolyester were found to be 0.

Density functional theory, restricted Hartree-Fock simulations and FTIR, FT-Raman and UV-Vis spectroscopic studies on lamotrigine.

The Fourier Transform Infrared (FTIR) and FT Raman spectra of lamotrigine have been recorded in the region 4000-450 cm(-1) and 4000-50 cm(-1), respectively. The title compound is used as Antiepileptic drug. The optimized geometry, frequency, and intensities of the vibrational bands of the lamotrigine were obtained by Density Functional Theory (DFT) using B3LYP/631G** basis set and ab initio method at the restricted Hartree Fock/6-31** level.

Vibrational analysis, electronic structure and nonlinear optical properties of levofloxacin by density functional theory.

The Fourier transform (FT-IR) spectrum of Levofloxacin was recorded in the region 4000-400 cm(-1) and a complete vibrational assignment of fundamental vibrational modes of the molecule was carried out using density functional method. The observed fundamental modes have been compared with the harmonic vibrational frequencies computed using DFT (B3LYP) method by employing 6-31 G (d, p) basis sets. The most stable geometry of the molecule under investigation has been determined from the potential energy scan.

Syzygium cumini (L.) Skeels., a novel therapeutic agent for diabetes: folk medicinal and pharmacological evidences.

Objectives: During the past few decades numerous folk medicinal and scientific investigations on the antidiabetic effects of jambolan (Syzygium cumini (L.) Skeels) have been reported. However no comprehensive evidence-based review is available.

Growth, spectroscopy properties and DFT based PCM calculations of guanidinium chlorochromate.

Nonlinear optical single crystals of guanidinium chlorochromate [GCC] are grown by slow evaporation solution growth technique using water as the solvent. Purity of crystals is increased by the method of recrystallization. The solubility of the material is measured at various temperatures in de-ionized water.

Syzygium cumini (L.) Skeels: a review of its phytochemical constituents and traditional uses.

Syzygium cumini (S. cumini) (L.) Skeels (jambolan) is one of the widely used medicinal plants in the treatment of various diseases in particular diabetes.

Molecular geometry, vibrational spectra, atomic charges, frontier molecular orbital and Fukui function analysis of antiviral drug zidovudine.

The solid phase FT-IR and FT-Raman spectra of zidovudine (AZT) were recorded in the regions 4000-400 and 3500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of zidovudine were obtained by the Restricted Hartree-Fock (RHF) density functional theory (DFT) with complete relaxation in the potential energy surface using 6-31G(d,p) basis set. The harmonic vibrational frequencies for zidovudine were calculated and the scaled values have been compared with experimental values of FTIR and FT-Raman spectra.

Quantum chemical and experimental studies on polymorphism of antiviral drug Lamivudine.

Lamivudine, is chemically known as [4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1,2-dihydropyrimidin-2-one], is an anti-HIV agent belonging to the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. Spectral characteristics of Lamivudine have been studied by methods of FTIR, NMR and quantum chemistry. The FTIR and spectra of Lamivudine was recorded in the regions 4000-400 cm(-1).

Studies on growth, spectral, optical and mechanical properties of new organic NLO crystal: guanidinium L-glutamate (GuGL).

Good optical quality single crystal of guanidinium l-glutamate is grown by slow evaporation solution growth technique. The cell parameters and crystallinity are determined from the single crystal and powder X-ray diffraction analysis. The formation of synthesized compound was confirmed by FT-IR and FT-Raman spectroscopic analysis.

Synthesis, growth, structural, spectroscopic and optical studies of a semiorganic NLO crystal: zinc guanidinium phosphate.

The semi-organic nonlinear optical (NLO) crystal, zinc guanidinium phosphate (ZGuP) has been grown through synthesis between zinc sulphate, guanidine carbonate and orthophosphoric acid from its aqueous solution by slow solvent evaporation technique. Solubility of the synthesized material has been determined for various temperatures using water as solvent. The grown crystal has been characterized by powder X-ray diffraction to confirm the crystal structure.