Studies on Chemical Reactivity of p -aminophenyl Benzene-Fused Bis Tetrathiafulvalenes Through Quantum Chemical Approaches
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Open Access
- 26 April 2016
- journal article
- Published by Science Publishing Group in American Journal of Applied Chemistry
- Vol. 4 (3) , 104-110
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
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