Molecular structure, vibrational spectral analysis, NBO, HOMO-LUMO and conformational studies of ninhydrin.

The FT-IR and FT-Raman vibrational spectra of ninhydrin have been recorded in the range 4000-400 cm(-1)and 3600-50 cm(-1), respectively. A detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The optimized molecular geometry, vibrational frequencies, atomic charges, dipole moment, rotational constants and several thermodynamic parameters in the ground state are calculated using ab initio HF and density functional B3LYP methods with 6-311++G(d,p) basis set combination.

Conformational stability, vibrational spectra, molecular structure, NBO and HOMO-LUMO analysis of 5-nitro-2-furaldehyde oxime based on DFT calculations.

The FTIR and FT-Raman spectra of 5-nitro-2-furaldehyde oxime (NFAO) have been recorded in the regions 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The total energies of different conformations have been obtained from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The computational results identify the most stable conformer of NFAO as the C1 form.

Molecular structure, spectroscopic (FT-IR, FT-Raman) studies and first-order molecular hyperpolarizabilities, HOMO-LUMO, NBO analysis of 2-hydroxy-p-toluic acid.

FT-Raman and FT-IR spectra for 2-hydroxy-p-toluic acid molecule had been recorded in the regions 3500-100 cm(-1) and 4000-400 cm(-1), respectively. Vibrational frequencies have been calculated in optimum state by employing density functional theory (DFT) and Hartree Fock (HF) methods with 6-311++G(d,p) basis set in monomeric form. SQM force fields have also been used to calculate potential energy distributions in order to make conspicuous vibrational assignments.

Toxicity of saponin isolated from Gymnema sylvestre R. Br. (Asclepiadaceae) against Culex tritaeniorhynchus Giles (Diptera: Culicidae) Japanese encephalitis vector mosquito in India.

To determine the larvicidal activity of various extracts of Gymnema sylvestre against the Japanese Encephalitis vector, Culex tritaeniorynchus in Tamilnadu, India. To identify the active principle present in the promising fraction obtained in Chlorofom:Methanol extract of Fraction 2. The G.

Antidiarrhoeal efficacy of Mangifera indica seed kernel on Swiss albino mice.

Objective: To examine the antidiarrhoeal activity of alcoholic and aqueous seed kernel extract of Mangifera indica (M. indica) on castor oil-induced diarrhoeal activity in Swiss albino mice.

Methods: Mango seed kernels were processed and extracted using alcohol and water.

Vibrational spectroscopic studies and DFT calculations of 4-bromo-o-xylene.

In the present work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of 4-bromo-o-xylene (BOX). The FT-IR (400-4000 cm(-1)) and FT-Raman spectra (50-3500 cm(-1)) of BOX were recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of BOX in the ground state have been calculated by using the density functional B3LYP method with 6-311++G(d,p)/6-311+G(d,p) higher basis sets.

Vibrational study, first hyperpolarizability and HOMO-LUMO analyses on the structure of 2-hydroxy-6-nitro toluene.

Vibrational spectral measurements, namely, FT-infrared (4000-400 cm(-1)) and FT-Raman (3500-50 cm(-1)) spectra have been made for 2-hydroxy-6-nitrotoluene (HNT) and assigned to different normal modes of the molecule. Quantum chemical calculations of energies, geometrical structure, harmonic vibrational frequencies intensities and vibrational wavenumbers of HNT were carried out by ab initio HF and density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set. The differences between the observed and scaled wave number values of most of the fundamentals are very small.

Quantum chemical studies on structure of 2-amino-5-nitropyrimidine.

FTIR and FT Raman spectra of 2-amino-5-nitropyrimidine (2A5NP) are recorded in the region 4000-400 cm(-1) and 3500-0 cm(-1), respectively. Molecular structure and vibrational frequencies of 2A5NP have been investigated by density functional theory (DFT) calculations using Becke's three parameter exchange functional combined with Lee-Yang-Parr correlation (B3LYP) and Hartree fock (HF) method employing 6-311++G(d,p) basis set. Calculations have been performed giving energies, optimized structure, harmonic vibrational frequencies, IR intensities and Raman activities.

Molecular structure and vibrational spectra of 3-and 4-amino-2-bromopyridine by density functional methods.

In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of 3-amino-2-bromopyridine (Compound I) and 4-amino-2-bromopyridine (Compound II) are presented. The vibrational frequencies of these compounds were obtained theoretically by DFT/B3LYP employing the 6-311G(2df,2p) basis set for optimized geometries and were compared with Fourier Transform Infrared solid phase spectra (FTIR) in the region of 400-4000 cm(-1), FT-Raman spectra in the region of 100-4000 cm(-1) and with solution phase spectra in the region of 400-4000 cm(-1). Complete vibrational assignment, analysis and correlation of the fundamental modes for these compounds have been carried based on the potential energy distribution (PED).

Experimental, theoretical calculations of the vibrational spectra and conformational analysis of 2,4-di-tert-butylphenol.

In the present work, we reported a combined experimental and theoretical study on conformational stability, molecular structure and vibrational spectra of 2,4-di-tert-butylphenol (2,4-DTBP). The FT-IR (400-4000cm(-1)) and FT-Raman spectra (50-3500cm(-1)) of 2,4-DTBP were recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of 2,4-DTBP in the ground-state have been calculated by using the density functional BLYP/B3LYP methods.

Quantum chemical studies on structure of 1-3-dibromo-5-chlorobenzene.

Molecular structure and vibrational frequencies of 1-3-dibromo-5-chlorobenzene (DBCB) have been investigated by density functional theory (DFT) calculations using Becke's three-parameter exchange functional combined with Lee-Yang-Parr correlation (B3LYP) and standard basis set 6-31G. DFT (B3LYP/6-31G) calculations have been performed giving energies, optimized structure, harmonic vibrational frequencies, IR intensities, and Raman activities. Raman and IR spectra of the DBCB were recorded and complete assignment of the observed vibrational bands of DBCB has been proposed.

Vibrational analysis of 4-amino pyrazolo (3,4-d) pyrimidine A joint FTIR, Laser Raman and scaled quantum mechanical studies.

The FTIR and Laser Raman spectra of 4-amino pyrazolo (3,4-d) pyrimidine have been measured in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. Utilizing the observed FTIR and Laser Raman data, a complete vibrational assignment and analysis of the fundamental modes of the title compound were carried out. The vibrational frequency which were determined experimentally are compared with those theoretically from force field calculation based on ab initio HF/6-311+G**(d,p) and standard B3LYP/6-311+G**(d,p) methods and basis set combinations for optimized geometries.

Growth and characterization of thiosemicarbazide hydrochloride: a semiorganic NLO material.

Thiosemicarbazide hydrochloride (TSCHCL) was synthesized by mixing thiosemicarbazide and hydrochloride in 1:1 molar ratio in double distilled water. Single crystals of TSCHCL were grown by slow evaporation at room temperature and were characterized by single crystal X-ray diffraction study to determine the molecular structure and by FT-IR, (1)H and (13)C NMR spectral analyses to confirm the synthesized compound. Thermogravimetric and differential thermal analyses reveal the thermal stability of the crystal.

Vibrational spectroscopic studies and Natural Bond Orbital analysis of 4,6-dichloro-2-(methylthio)pyrimidine based on density functional theory.

The FT-IR and FT-Raman spectra of 4,6-dichloro-2-(methylthio)pyrimidine (DMP) have been recorded and analyzed. The optimized geometry, intramolecular hydrogen bonding, and harmonic vibrational wave numbers of DMP have been investigated with the help of B3LYP density functional theory (DFT) method supplemented with 6-31G** basis set. The infrared and Raman spectra were predicted theoretically from the calculated intensities.

Growth, structural, vibrational, optical, laser and dielectric aspects of L-alanine alaninium nitrate single crystal.

Bulk single crystals of l-alanine alaninium nitrate [abbreviated as LAAN], an intriguing material for frequency conversion has been grown from its aqueous solution by both slow solvent evaporation and by slow cooling techniques. The optimized pH value to grow good quality LAAN single crystal was found to be 2.5.

Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene.

The FT-IR and FT-Raman spectra of 2-bromo-4-chlorotoluene (2B4CT) molecule have been recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. Optimized geometrical structures, harmonic vibrational frequencies, intensities, reduced mass, force constants and depolarization ratio have been computed by the B3 based (B3LYP) density functional methods using 6-31+G(d,p) and 6-311++G(d,p) basis sets. The observed FT-IR and FT-Raman vibrational frequencies are analysed and compared with theoretically predicted vibrational frequencies.

FT-IR and FT-Raman, vibrational assignments, molecular geometry, ab initio (HF) and DFT (B3LYP) calculations for 1,3-dichlorobenzene.

The FT-IR and FT-Raman vibrational spectra of 1,3-dichlorobenzene (1,3-DCB) have been recorded using Bruker IFS 66 V Spectrometer in the range 4000-100 cm(-1). A detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The optimized molecular geometry, vibrational frequencies, atomic charges, dipole moment, rotational constants and several thermodynamic parameters in the ground state were calculated using ab initio Hartree-Fock (HF) and DFT (B3LYP) methods with 6-31++G (d, p) and 6-311++G (d, p) basis sets.

Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 1,2-dichloro-4-nitrobenzene based on Hartree-Fock and DFT calculations.

The Fourier-transform infrared spectrum of 1,2-dichloro-4-nitrobenzene (DCNB) was recorded in the region 4000-400cm(-1). The Fourier-transform Raman spectrum of DCNB was also recorded in the region 3500-50cm(-1). Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of DCNB were carried out by ab initio HF and density functional theory (DFT/B3LYP) method with 6-31+G(d,p) basis set.

FTIR and FT-Raman spectra, assignments, ab initio HF and DFT analysis of xanthine.

The molecular vibrations of xanthine were investigated in polycrystalline sample, at room temperature by Fourier transform infrared (FTIR) and FT-Raman spectroscopies. The spectra of the molecule have been recorded in the regions 4000-50 cm(-1) and 3500-100 cm(-1), respectively. Theoretical information on the optimized geometry, harmonic vibrational frequencies, infrared and Raman intensities were obtained by means of ab initio Hartree-Fock (HF) and density functional theory (DFT) gradient calculations with complete relaxation in the potential energy surface using 6-311++G(d,p) basis set.

Structural, thermal and optical characterization of an organic NLO material--benzaldehyde thiosemicarbazone monohydrate single crystals.

Single crystals of the organic NLO material, benzaldehyde thiosemicarbazone (BTSC) monohydrate, were grown by slow evaporation method. Solubility of BTSC monohydrate was determined in ethanol at different temperatures. The grown crystals were characterized by single crystal X-ray diffraction analysis to determine the cell parameters and by FT-IR technique to study the presence of the functional groups.

Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP) calculations on the structure of 3-Bromo phenol.

The FT-IR and FT-Raman spectra of 3-Bromo phenol (3-BP) molecule have been recorded using Bruker IFS 66V spectrometer in the range of 4000-100 cm(-1). The molecular geometry and vibrational frequencies in the ground state are calculated by using the ab initio Hartree-fock (HF) and DFT (B3LYP) methods with 6-31G (d, p) and 6-311G (d, p) basis sets. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values.

FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene.

The FTIR and FT Raman vibrational spectra of 1,5-methylnaphthalene (1,5-MN) have been recorded using Brunker IFS 66 V Spectrometer in the range 3600-10 cm(-1) in the solid phase. A detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The Optimized molecular geometry, harmonic frequencies, electronic polarizability, atomic charges, dipole moment, rotational constants and several thermodynamic parameters in the ground state were calculated using ab initio Hartree Fock (HF) and density functional B3LYP methods (DFT) with 6-311++ G(d) basis set.

Ab initio HF and DFT simulations, FT-IR and FT-Raman vibrational analysis of alpha-chlorotoluene.

The FT-IR and FT-Raman vibrational spectra of alpha-chlorotoluene have been recorded using Perkin-Elmer 180 spectrometer in the range 3600-10 cm(-1) in the solid phase. A detailed vibrational spectral analysis has been carried out and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities. The optimized molecular geometry, vibrational frequencies, atomic charges, dipole moment, rotational constants and several thermodynamic parameters in the ground state were calculated using ab initio Hartree-Fock (HF) and Density Functional B3LYP methods (DFT) with 6-311G(d) and 6-311++G(d) basis sets.

Synthesis and spectral characterization of acetophenone thiosemicarbazone--a nonlinear optical material.

Acetophenone thiosemicarbazone (APTSC) was synthesized. Solubility of APTSC was determined in ethanol and methanol at different temperatures. Single crystals were grown from ethanol by slow evaporation at room temperature.

Hypolipidemic activity of haritaki (terminalia chebula) in atherogenic diet induced hyperlipidemic rats.

Haritaki (Terminalia chebula) family Combretaceae is an important plant used traditionally for medicinal purposes. It is component of the classic Ayurvedic combination called "Triphala". Hyperlipidemia was induced by treated orally with atherogemc diet.