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Vol. 18 No. 3 (2006): Vol 18 Issue 3

Molecular Modelling of New Materials from the Tetrathiafulvalene Family

O. Abdelmalek
Unit of Computational Chemistry, VPRS Laboratory, University of OuarglaB.P. 511, 30000, Ouargla, Algeria
A. Dibi
Unit of Computational Chemistry, VPRS Laboratory, University of OuarglaB.P. 511, 30000, Ouargla, Algeria
S. Belaidi
Unit of Computational Chemistry, VPRS Laboratory, University of OuarglaB.P. 511, 30000, Ouargla, Algeria
A. Gouasmia
Unit of Computational Chemistry, VPRS Laboratory, University of OuarglaB.P. 511, 30000, Ouargla, Algeria
L. Kaboub
Unit of Computational Chemistry, VPRS Laboratory, University of OuarglaB.P. 511, 30000, Ouargla, Algeria

Corresponding Author(s) : S. Belaidi

s_belaidi@yahoo.fr

Asian Journal of Chemistry, Vol. 18 No. 3 (2006): Vol 18 Issue 3

Abstract

The structural and electronic study of new molecular materials from the tetrathiafulvalene family were analyzed and compared by using molecular modelling (molecular mechanics, molecular dynamics, complete neglecting of differential overlapping and the extended Hückel theory. The good correlations between the calculated and experimental values are presented.

Keywords

Molecular material Tetrathiafulvalene TCNQ Charge transfer Molecular mechanics Extended Hückel theory
Abdelmalek, O., Dibi, A., Belaidi, S., Gouasmia, A., & Kaboub, L. (2010). Molecular Modelling of New Materials from the Tetrathiafulvalene Family. Asian Journal of Chemistry, 18(3), 1668–1674. Retrieved from https://asianpubs.org/index.php/ajchem/article/view/20854
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