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Asian Journal of Research in Chemistry
Year : 2018, Volume : 11, Issue : 6
First page : ( 863) Last page : ( 870)
Print ISSN : 0974-4169. Online ISSN : 0974-4150.
Article DOI : 10.5958/0974-4150.2018.00151.7

Synthesis, Characterization and DFT studies of 2-(2-phenylaminothiazole-5-oyl)-N-methyl-6-chlorobenzimidazole

Sangeetha S.1,*, Reji T. F. Abbs Fen2

1Department of Chemistry, Sivanthi Adithanar College, Pillayarpuram-629501, Tamilnadu, India

2Department of Chemistry and Research Centre, Nesamony Memorial Christian College, Marthandam-629165, Tamilnadu, India

*Corresponding Author E-mail: sangeethasss1982@gmail.com

Online published on 3 July, 2019.

Abstract

In this work the vibrational spectral analysis was carried out by using infrared spectroscopy for 2-(2-phenylaminothiazole-5-oyl)-N-methyl-6-chlorobenzimidazole molecule. The molecule structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations based on density functional theory method and different basis sets combination. The calculated HOMO and LUMO energies show the chemical activity of the molecule, and this energy gap is an important value for stability index. The Mulliken changes, the values of electric dipole moment of the molecule were computed using DFT calculations obtained from Gaussian 09 software. We conclude that the observed and the calculated frequencies are found to be in good agreement.

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Keywords

Thiazole, DFT, vibrational frequency, B3LYP, Triethylamine, HOMO, LUMO, Mulliken charge, Dipole moment.

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