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Submitted
March 17, 2016
Accepted
March 17, 2016
Published
March 10, 2016
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Abstract

The compound 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole (AMPATOB) was prepared from 1-(4-methylphenyl)-3-(N-nitroamidino)thiourea and 2-(2-bromoacetyl)benzothiazole in the presence of triethylamine and characterised  by FTIR, NMR and mass spectra. The geometry of the molecule was investigated and optimized with the help of B3LYP/ 6-31G density functional theory (DFT) method using Gaussian 09 software package.


The calculated geometries such as bond lengths, bond angles, dihedral angles, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bonds of the titled compound were investigated. The experimental 1H NMR and IR spectrum was compared with theoretical value. The molecule consists of three ring systems, all are lying in one plane.

Keywords

Benzothiazole DFT B3LYP Thiourea Triethylamine

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Authors retain the copyright without restrictions for their published content in this journal. GCTL is a Sherpa Romeo Journal. 

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This is an open-access article distributed under the terms of  Creative Commons License

How to Cite
Yardily, D. A. (2016). Molecular structure, Vibrational assignment, HOMO-LUMO and Mulliken analysis of 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole(AMPATOB). Green Chemistry & Technology Letters, 2(1), 38–44. https://doi.org/10.18510/gctl.2016.218
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