Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

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Abstract

Computational studies of global and local reactivity descriptors of some trimethyltetrathiafulvalenylthiophene molecules (tMeTTF-TP) by density functional theory (DFT)

Author(s): Mounira Benazzouz, Tahar Abbaz1, Amel Bendjeddo, Abdelkrim Gouasmia2 and Didier Villemin

In this work we have been calculated global and local DFT reactivity descriptors for trimethyltetrathiafulvalenylthiophenes (tMeTTF-TP) such as: the ionization potential (I), electron affinity (A), electronegativity (x), electrophicility (ω), and hardness (??) have been calculated using density functional theory (DFT) approach with B3LYP/6-31G(d,p) level of theory. The plots of frontier molecular orbital and molecular electrostatic potential (MEP) have been demonstrated. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.


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