Molecular structure, Vibrational assignment, HOMO-LUMO and Mulliken analysis of 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole(AMPATOB)-Reference-Cited by-同舟云学术

Molecular structure, Vibrational assignment, HOMO-LUMO and Mulliken analysis of 2-[4-amino-2-(4-methylphenylamino) thiazol-5-oyl]benzothiazole(AMPATOB)

Published:2016-03-10 Issue:1 Volume:2 Page:38-44
ISSN:2455-3611
Container-title:Green Chemistry & Technology Letters
language:
Short-container-title:gctl

Author:

Yardily Dr A

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.

Publisher

GIAP Journals

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