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Vol. 25 No. 5 (2013): Vol 25 Issue 5

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A Semi-Empirical and Density Functional Theory Study of 2,2',3,4-Tetrahydroxy-3'- sulpho Azobenzene Derivatives and Their Zirconium Complexes

https://doi.org/10.14233/ajchem.2013.13903
U.D. Uysal
Department of Chemistry, Science Faculty, Anadolu University, 26470 Eskisehir, Turkey

Corresponding Author(s) : U.D. Uysal

ulkudilek@yahoo.com

Asian Journal of Chemistry, Vol. 25 No. 5 (2013): Vol 25 Issue 5

Abstract

In this study, certain theoretical properties of three tetrahydroxyazo derivatives and their zirconium complexes, such as stability, reactivity, geometry and energy have been calculated by MOPAC2009 with the PM6 method and GAUSSIAN 09 programs at the basis set B3LYP/ LanL2DZ to understand the basic principles concerning their behaviour. The theoretical data was then compared with that of certain experimental results realized earlier by our group to ascertain any possible correlation.

Keywords

Tetrahydroxyazobenzene derivatives Tetrahydroxyazon Semi-empirical calculation Theoretical calculation PM6 Zirconium complexes DFT B3LYP
Uysal, U. (2012). A Semi-Empirical and Density Functional Theory Study of 2,2’,3,4-Tetrahydroxy-3’- sulpho Azobenzene Derivatives and Their Zirconium Complexes. Asian Journal of Chemistry, 25(5), 2783–2791. https://doi.org/10.14233/ajchem.2013.13903
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