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Research Paper | Physics Science | India | Volume 7 Issue 9, September 2018
FT-Raman and FTIR Spectroscopic Investigation, First Hyper Polarizability, Homo-Lumo Analysis of P-Fluorobenzonitrile (PFBN)
S. Aslin | D. Usha [3] | M.Amalnathan
Abstract: Quantum chemical density functional calculations were carried out for P-fluorobenzonitrile (PFBN) with the GAUSSIAN 09W using ab initio and Becke-3-Lee-Yang-Parr (B3LYP) functional. The observed FT-IR and FT-Raman vibrational frequencies are analysed and compared with theoretically predicted vibrational frequencies. The geometries and normal modes of vibration obtained from DFT method are in good agreement with the experimental data. The first-order hyperpolarizability () of the investigated molecule was computed using DFT calculations. The calculated HOMO and LUMO energies shows that charge transfer occur within molecule. The influences of nitrogen on the geometry of benzene and its normal modes of vibrations have also been discussed.
Keywords: Ab initio, Vibrational Spectra, HOMO-LUMO, Hyperpolarizaility
Edition: Volume 7 Issue 9, September 2018,
Pages: 1144 - 1149
Similar Articles with Keyword 'Ab initio'
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Research Proposals or Synopsis, Physics Science, India, Volume 5 Issue 8, August 2016
Pages: 1634 - 1644Vibrational Spectra and Structural Properties of 2,2,6,6-Tetramethyl Piperidone by Density Functional Theory
G. Mahalakshmi [2] | K. Revathi | V. Balachandran [5]
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Research Paper, Physics Science, Nigeria, Volume 5 Issue 12, December 2016
Pages: 1498 - 1503The Cohesive Energy Calculations of Some FCC (LiCl, NaCl, RbBr, KI) Lattices Using Density Functional Theory
E. A. Joseph | M. F. Haque [2]