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Vol. 27 No. 12 (2015): Vol 27 Issue 12

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Vibrational Spectroscopic Investigations, Conformational Study, Natural Bond Orbital and HOMO-LUMO Analysis of 2-Benzoyl Thiophene

https://doi.org/10.14233/ajchem.2015.19250
T. Chithambarathanu
Department of Physics, S.T. Hindu College, Nagercoil-629 002, India
J. Daisy Magdaline
Department of Physics, Rani Anna Government College for Women, Tirunelveli-627 008, India

Corresponding Author(s) : T. Chithambarathanu

tchithambarathanu@gmail.com

Asian Journal of Chemistry, Vol. 27 No. 12 (2015): Vol 27 Issue 12

Abstract

The FTIR and FT-Raman spectra of 2-benzoyl thiophene have been recorded in the region 4000-450 cm-1 and 4000-100 cm-1. The molecular structure, geometry optimization, vibrational frequencies and thermodynamic parameters were calculated using density functional B3LYP method with 6-311++G**basis set. Conformational analysis was performed to find the most stable conformer. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis based on scaled quantum mechanical force field methodology (SQM). Stability of the molecule arising from hyperconjugative interaction, charge delocalization had been analyzed using natural bond orbital (NBO) analysis. The reactive sites for nucleophilic and electrophilic reactivities were studied from molecular electrostatic potential map. The chemical parameters were calculated using the energy of HOMO and LUMO values. The simulated spectra of the 2-benzoyl thiophene, show excellent agreement with observed spectra or articles.

Keywords

2-Benzoyl thiophene Vibrational spectroscopy Natural bond orbital
Chithambarathanu, T., & Daisy Magdaline, J. (2015). Vibrational Spectroscopic Investigations, Conformational Study, Natural Bond Orbital and HOMO-LUMO Analysis of 2-Benzoyl Thiophene. Asian Journal of Chemistry, 27(12), 4600–4610. https://doi.org/10.14233/ajchem.2015.19250
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