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Vol. 21 No. 5 (2009): Vol 21 Issue 5

Theoretical Characterization of New Organic Compounds Derived From Tetrathiafulvalene

S. BELAIDI
Unit of Computational Chemistry, LMSM Laboratory, University of Biskra, 07000 Biskra, Algeria
O. ABDELMALEK
Unit of Computational Chemistry, LMSM Laboratory, University of Biskra, 07000 Biskra, Algeria
S. ZEGHMI
Unit of Computational Chemistry, LMSM Laboratory, University of Biskra, 07000 Biskra, Algeria
M. OMARI
Unit of Computational Chemistry, LMSM Laboratory, University of Biskra, 07000 Biskra, Algeria

Corresponding Author(s) : S. BELAIDI

s_belaidi@yahoo.fr

Asian Journal of Chemistry, Vol. 21 No. 5 (2009): Vol 21 Issue 5

Abstract

Theoretical study of new organic compounds derived from the tetrathiafulvalene (TTF) family, was performed by molecular modeling (molecular mechanics, molecular dynamics; PM3 and EHT). A good correlation between the theoretical and the experimental values were obtained. The complexes have a specific conductivity between 0.1 and 150 S cm-1 correspond to a charge transfer degree between 0.38 and 0.82 e/molecule and have a very restricted HOMO/LUMO gap from 0.108 to 0.128 eV.

Keywords

Tetracyanoquinodimethane Charge transfer Molecular mechanics PM3 EHT Tetrathiafulvalene
BELAIDI, S., ABDELMALEK, O., ZEGHMI, S., & OMARI, M. (2010). Theoretical Characterization of New Organic Compounds Derived From Tetrathiafulvalene. Asian Journal of Chemistry, 21(5), 3878–3884. Retrieved from https://asianpubs.org/index.php/ajchem/article/view/17366
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