FTIR, FT-Raman Spectra, First-Order Hyperpolarizability, HOMO-LUMO, NBO, and Mulliken Charge Analyses of p-Chlorofluorobenzene

Authors(2) :-M. Arivazhagan, G. John James

The FTIR and FT-Raman spectra of p-chlorofluorobenzene (P-CFB) have been recorded in the region 4000-400 cm-1 and 3500-50 cm-1, respectively. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional theory (DFT) employing B3LYP and ab initio Hartree Fock (HF) method with 6-311++G(d,p) basis set. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibration were assigned on the basis of potential energy distribution (TED) of the vibrational modes calculated with scaled quantum mechanical (SQM) method. The optimized structure of the title compound was interpreted and compared with the reported experimental values. The calculated HOMO-LUMO energy gap reveals that the charge transfer occurs within the molecule. Thermodynamic properties like entropy, thermal energy, zero point vibrational energy have been calculated for the molecule.

Authors and Affiliations

M. Arivazhagan
Department of Physics, Government Arts College, Tiruchirappalli, Tamilnadu, India
G. John James
Department of Physics, Government Arts College, Tiruchirappalli, Tamilnadu, India

FTIR; FT-Raman; p-chlorofluorobenzene; DFT; ab initio; HOMO-LUMO

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Publication Details

Published in : Volume 3 | Issue 5 | July-August 2017
Date of Publication : 2017-08-31
License:  This work is licensed under a Creative Commons Attribution 4.0 International License.
Page(s) : 434-448
Manuscript Number : IJSRSET1734107
Publisher : Technoscience Academy

Print ISSN : 2395-1990, Online ISSN : 2394-4099

Cite This Article :

M. Arivazhagan, G. John James, " FTIR, FT-Raman Spectra, First-Order Hyperpolarizability, HOMO-LUMO, NBO, and Mulliken Charge Analyses of p-Chlorofluorobenzene, International Journal of Scientific Research in Science, Engineering and Technology(IJSRSET), Print ISSN : 2395-1990, Online ISSN : 2394-4099, Volume 3, Issue 5, pp.434-448, July-August-2017.
Journal URL : http://ijsrset.com/IJSRSET1734107

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