Browsing by Author "Sebastian, S."
Now showing items 1-4 of 4
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FT-IR, FT-Raman, ab initio and DFT structural and vibrational frequency analysis of 6-aminopenicillanic acid
Swaminathan, J.; Ramalingam, M.; Sethuraman, V.; Sundaraganesan, N.; Sebastian, S.; Kurt, M. (PERGAMON-ELSEVIER SCIENCE LTD, 2010)Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 6-aminopenicillanic acid were carried Out by using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-311 G(d,p) ... -
Molecular structure, anharmonic vibrational frequencies and NBO analysis of naphthalene acetic acid by density functional theory calculations
Kavitha, E.; Sundaraganesan, N.; Sebastian, S.; Kurt, M. (PERGAMON-ELSEVIER SCIENCE LTD, 2010)In this work, we report anharmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of naphthalene acetic acid (NAA). The optimized geometric bond lengths and bond angles obtained by computation ... -
Molecular structure, spectroscopic (FTIR, FTIR gas phase, FT-Raman) first-order hyperpolarizability and HOMO-LUMO analysis of 4-methoxy-2-methyl benzoic acid
Meganathan, C.; Sebastian, S.; Kurt, M.; Lee, Keun Woo; Sundaraganesan, N. (WILEY-BLACKWELL, 2010)Vibrational spectral analysis was carried out for 4-methoxy-2-methyl benzoic acid (4M2MBA) by using Fourier transform infrared (FT-IR) (solid, gas phase) and FT-Raman spectroscopy in the range of 400-4000 and 10-3500 cm(-1) ... -
Molecular structure, vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 3-hydroxy-2-naphthoic acid hydrazide
Karpagam, J.; Sundaraganesan, N.; Sebastian, S.; Manoharan, S.; Kurt, M. (WILEY, 2010)The Fourier-transform infrared spectrum of 3-hydroxy-2-naphthoic acid hydrazide (3H2NAH) was recorded in the region 4000-400 cm(-1). The Fourier-transform Raman spectrum of 3H2NAH was also recorded in the region 3500-10 ...
