Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches
American Journal of Applied Chemistry
Volume 4, Issue 3, June 2016, Pages: 104-110
Received: May 15, 2016; Accepted: May 23, 2016; Published: Jun. 1, 2016
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Authors
Amel Bendjeddou, Aquatic and Terrestrial Ecosystems Laboratory, Mohamed-Cherif Messaadia University, Souk Ahras, Algeria
Tahar Abbaz, Aquatic and Terrestrial Ecosystems Laboratory, Mohamed-Cherif Messaadia University, Souk Ahras, Algeria
Abdelkrim Gouasmia, Organic Materials and Heterochemistry Laboratory, Larbi Tebessi University, Tebessa, Algeria
Didier Villemin, Molecular and Thio-Organic Chemistry Laboratory, Ensicaen & Caen University, Caen, France
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Abstract
The theoretical study on the molecular structure of a serie of p-aminophenyl benzene-fused bis tetrathiafulvalenes is presented. Optimized geometry of the title compound was calculated using DFT method at the level of B3LYP theory and 6-31G(d,p) basis set. The HOMO and LUMO analysis were used to determine the charge transfer within the molecule and some molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, hardness, softness and global electrophilicity index. Molecular electrostatic potential map was performed by the DFT method. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.
Keywords
Tetrathiafulvalenes, Density Functional Theory, Computational Chemistry, Electronic Structure, Quantum Chemical Calculations
To cite this article
Amel Bendjeddou, Tahar Abbaz, Abdelkrim Gouasmia, Didier Villemin, Studies on Chemical Reactivity of p-aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches, American Journal of Applied Chemistry. Vol. 4, No. 3, 2016, pp. 104-110. doi: 10.11648/j.ajac.20160403.16
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Copyright © 2016 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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