Theoretical and Experimental Study of Structural Aspects of 2-acetonyl-2-methyl Benzothiazoline-Reference-Cited by-同舟云学术

Theoretical and Experimental Study of Structural Aspects of 2-acetonyl-2-methyl Benzothiazoline

Published:2024-06-27 Issue:3 Volume:40 Page:744-752
ISSN:2231-5039
Container-title:Oriental Journal Of Chemistry
language:en
Short-container-title:Orient. J. Chem

Author:

Laxmi K.¹^ORCID

Affiliation:

1. Department of Chemistry, Chaitanya Bharathi Institute of Technology (CBIT), Gandipet, Hyderabad, India.

Abstract

Schiffs base 2-acetonyl-2-methyl benzothiazoline (AMBT) is prepared by the condensation of acetyl acetone with 2-aminothiophenol .The compound has been characterised by IR, 1H NMR spectra. HyperChem 7.5 software is used to study the structural features of AMBT and theoretical data so obtained is compared with experimental spectral data. Quantum mechanical calculations were done by HyperChem 7.5 software. Ab Initio method is used for geometry optimization. Quantum calculation of molecular electronic structure and variables for Quantitative structure-activity relationships (QSAR) of AMBT were determined by applying Austin Model 1, or AM1 a semi-empirical method. Computation of HOMO and LUMO frontier orbital energies is also performed. The relationship between the structure and energy gap is studied. pH- metry studies confirm that in AMBT Molecule there exists only one proton which is dissociable

Publisher

Oriental Scientific Publishing Company

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