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Asian Journal of Research in Chemistry
Year : 2017, Volume : 10, Issue : 6
First page : ( 819) Last page : ( 826)
Print ISSN : 0974-4169. Online ISSN : 0974-4150.
Article DOI : 10.5958/0974-4150.2017.00137.7

Spectroscopic Investigation, HOMO-LUMO and Mulliken analysis of 2-[2(Butylamino-4-phenylaminothiazol)-5-oyl]benzothiazole by DFT study.

Kumari B. Jini1, Reji T. F. Abbs Fen2,*

1Research Scholar, Department of Chemistry and Research Centre, Nesamony Memorial Christian College, Marthandam-629165, Tamilnadu, India

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

*Corresponding Author E-mail: ginirajesh11913@gmail.com

Online published on 26 March, 2018.

Abstract

The compound 2-[2-(Butylamino-4-phenylaminothiazol)-5oyl] benzothiazole was characterized by IR spectral data. The geometry of the molecule was investigated and optimized with the help of B3LYP/6–311G density functional theory (DFT) method using Gaussian 09’ software package. The calculated geometries such as bond lengths, bond angle, dihedral angle atomic charges and intensities of Vibrational bonds of the titled compound were investigated. The IR spectra are obtained and assigned by vibrational analysis and found to be reliable compared with the experimental results. The calculated Homo and LUMO energy gaps also confirm that charge transfer occurs within the molecule.

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Keywords

Gaussian, DFT, B3LYP, Mullikencharges, HOMO, LUMO.

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