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Electronic absorption and fluorescence spectra of mono, di, and tri-nitro benzimidazolones are measured at room temperature (298 K) in nine solvents with different polarities and the observed shifts are compared with benzimidazolone. Ground and excited state electric dipole moments are determined using the solvatochromic method based on the bulk solvent(More)
We present in this paper accurate and reliable Raman and IR spectral identification of mineral constituents in nine samples of renal calculi (kidney stones) removed from patients suffering from nephrolithiasis. The identified mineral components include Calcium Oxalate Monohydrate (COM, whewellite), Calcium Oxalate Dihydrate (COD, weddellite), Magnesium(More)
The vibrational spectra for l-β-Homoserine have been measured (IR absorption: 4000-400cm-1/Raman spectra: 4000-200cm-1). Characteristic vibrational modes of ammonium (-NH3+), carboxylate (-CO2-) and hydroxyl (-OH) groups across the 3700-1400cm-1 are all identified to have originated in inter-molecular hydrogen bonding involving these functional groups. DFT(More)
Ab initio conformers and dimers have been computed at RHF and B3LYP/6-31G* levels for isomers 2-chloro-3-hydroxybenzaldehyde and 3-chloro-4-hydroxybenzaldehyde to explain the observed infrared absorption and Raman vibrational spectral features in the region 3500-50 cm(-1). The position of the chlorine in ortho position with respect to aldehyde group in(More)
In the title compound, C18H20Cl2N2O2S, the piperazine ring adopts a chair conformation. The dihedral angle between the sulfonyl-bound benzene ring and the best-fit plane through the six non-H atoms of the piperazine ring is 72.22 (12)°; those between the di-chloro-benzene ring and the sulfonyl and piperazine rings are 2.44 (13) and 74.16 (2)°, respectively.(More)
Infrared absorption and Raman spectra (3500-50 cm(-1)) of 3-acetyl-6-bromocoumarin and 3-acetyl-6-methylcoumarin have been measured and interpreted, aided by electronic structure calculations at RHF and B3LYP using 6-31(d, p) basis set. It has been determined that the rotation of the acetyl group with respect to the coumarin ring results in three(More)
Infrared and Raman spectral measurements in the region 4000-400cm(-1) have been carried out for (R)-(+)-Methylsuccinic acid. The vibrational band structures near 3100-3040cm(-1) in the IR and near 1650cm(-1) in the Raman spectra have indicated the presence of an inter-molecular hydrogen bonding. A DFT dimer model has been proposed that involves O-H⋯OC type(More)
FT-Infrared (4000-400 cm(-1)) and NIR-FT-Raman (4000-50 cm(-1)) spectral measurements have been made for 2-chloro- and 2-bromo-3-pyridinecarboxaldehydes. A DFT vibration analysis at B3LYP/6-311++G (d,p) level, valence force-fields and vibrational mode calculations have been performed. Aided by very good agreement between observed and computed vibration(More)
The Raman (3500-50 cm(-1)) and infrared (4000-200 cm(-1)) spectra of 3-chloro, 4-chloro and 5-chloro-2-methylphenyl isocyanates have been measured. Ab initio and density functional theory calculations, at the levels of RHF/6-311G* and B3LYP/6-311G*, have been performed: energies, optimized geometrical parameters, vibrational frequencies, infrared(More)
In the title compound, C(18)H(18)F(2)N(2)O(3)S, the piperazine ring adopts a chair conformation. The dihedral angle between the sulfonyl-bound benzene ring and the best fit plane throught the six non-H atoms of the piperazine ring is 69.4 (2)°, while those between the fluoro-benzene and sulfonyl rings and the fluoro-benzene and piperazine rings are 30.97(More)