Babu P D,Periandy S,Mohan S,et al.Molecular structure and vibrational investigation of benzenesulfonic acid methyl ester using DFT(LSDA,B3LYP,B3PW91 and MPWIPW91)theory calculations[J].Spectrnchimica Acta Part A Molecular & Biomolecular Spectroscopy,2011,78(1):168-178....
Molecular structure, vibrational investigation of 2-chloro-α-α-α-trifluoro-3,5-dinitrotoluene using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) and UV–Vis absorption spectra in organic solvents: A IEF-PCM/TD-DFT studydoi:10.1016/j.saa.2013.12.012...
The FTRaman and FTIR spectra for Toluic acid (TA) have been recorded in the region 4000–100 cm−1 and compared with the harmonic vibrational frequencies calculated using HF/DFT (LSDA and B3LYP) method BY employing 6-311G (d, p) basis set with appropriate scale factors. IR intensities...
Vibrational spectroscopy (FTIR and FT Raman) investigation using ab initio (HF) and DFT (B3LYP) calculations on the structure of 3-Bromo phenol[J].Spectrochimica Acta Part A:Molecular and Biomolecular Spectroscopy,2011,(02):575-581.Mahadevan, D., Periandy, S., Ramalingam, S., 2011. ...