Quantum mechanical calculations and spectroscopic (FT-IR, FT-Raman and UV) investigations, molecular orbital, NLO, NBO, NLMO and MESP analysis of 4-[5-(4 …
P Govindasamy, S Gunasekaran - Journal of Molecular Structure, 2015 - Elsevier
The molecular structural parameters and vibrational frequencies of the fundamental modes
of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide …
of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl] benzene-1-sulfonamide …
Molecular structure, spectroscopic (FT-IR, FT Raman, UV, NMR and THz) investigation and hyperpolarizability studies of 3-(2-Chloro-6-fluorophenyl)-1-(2-thienyl) prop …
In the present work, a combined experimental and theoretical study on ground state
molecular structure, spectroscopic and nonlinear optical properties of the chalcone …
molecular structure, spectroscopic and nonlinear optical properties of the chalcone …
Molecular structure and vibrational analysis of Trifluoperazine by FT-IR, FT-Raman and UV–Vis spectroscopies combined with DFT calculations
P Rajesh, S Gunasekaran, T Gnanasambandan… - … Acta Part A: Molecular …, 2015 - Elsevier
The complete vibrational assignment and analysis of the fundamental vibrational modes of
Trifluoperazine (TFZ) was carried out using the experimental FT-IR, FT-Raman and UV–Vis …
Trifluoperazine (TFZ) was carried out using the experimental FT-IR, FT-Raman and UV–Vis …
[PDF][PDF] HOMO-LUMO, NBO and Vibrational analysis of Sitagliptin by using DFT calculations and Experimental Study (FT-IR, FT-Raman and UV-Visible Spectroscopies)
S Rajesh, S Gunasekaran, P Rajesh - Int. J. Chem. Tech. Res, 2018 - researchgate.net
The vibrational spectra analysis of Sitagliptin was calculated using density functional theory
method (B3LYP) by employing 6-31G (d, p) basis set, compared with experimental FT-IR …
method (B3LYP) by employing 6-31G (d, p) basis set, compared with experimental FT-IR …
[PDF][PDF] XRD, FT-IR, Electronic and Fluorescence Spectroscopic Studies of Benzothiophenesulfone-2-methanol
KE Srikanth, KA Solomon, A Veeraiah - ijopaar.com
The structural, vibrational and quantum mechanical properties of Benzothiophene sulfone-2-
methanol have been studied on the optimized structure by applying experimental …
methanol have been studied on the optimized structure by applying experimental …