Abstract

In the present work a number of reactivity descriptors such as (EHOMO), (ELUMO) energy gap (ΔEgap), hardness (η),
softness (S) and electronegativity (χ) of some TTF-donor substituted molecules were investigated with the density
functional theory DFT employing the 6-31G(d,p) basis sets in an attempt to elucidate their chemical reactivity.
Fukui index has also employed to determine the reactivity of each atom in the molecule in order to predict reactive
sites on the molecule for nucleophilic, electrophilic and radical attacks. 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, Reactivity descriptors, Principal Component Analysis
and Hierarchical Cluster Analysis
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Information

Item Type:	Journal
Divisions:	» Laboratory for Terrestrial and Aquatic Ecosystems » Faculty of Science and Technology
ePrint ID:	2349
Date Deposited:	2020-10-16
Further Information:	Google Scholar
URI:	https://www.univ-soukahras.dz/en/publication/article/2349

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