Theoretical Study of Reactivity and Stability of a Thiazine Derivative Series by the Density Functional Theory (DFT) Method

Tuo Nanou Tiéba^1, , Kouman Koffi Charles², Dembélé Georges Stéphane^{1, 3}, Konaté Bibata^{1, 3}, Soro Doh¹, Kodjo Charles Guillaume^{1, 4} and Ziao Nahossé^{1, 3}

¹Laboratory of Thermodynamics and Physico-Chemistry of the Environment, Universite Nangui Abrogoua, Abidjan, Ivory Coast

²Laboratory of Fundamental and Applied Physics, Universite Nangui Abrogoua, Abidjan, Ivory Coast

³Ivorian Research Group on Disease Modelling (GIR2M), Universite Nangui Abrogoua, Abidjan, Ivory Coast

⁴Laboratoire de Chimie BioOrganique et de Substances Naturelles, Université Nangui Abrogoua, Abidjan, Côte-d’Ivoire

Cite this paper:
Tuo Nanou Tiéba, Kouman Koffi Charles, Dembélé Georges Stéphane, Konaté Bibata, Soro Doh, Kodjo Charles Guillaume and Ziao Nahossé. Theoretical Study of Reactivity and Stability of a Thiazine Derivative Series by the Density Functional Theory (DFT) Method. Journal of Materials Physics and Chemistry. 2023; 11(1):1-7. doi: 10.12691/jmpc-11-1-1

Abstract

The study of the reactivity and stability of the five (05) compounds of Thiazine was carried out using the density functional theory at the level B3LYP/6-31+ G (d, p). The determination of the dual descriptor as well as the analysis of the map of the molecular electrostatic potential (MEP) made it possible to show that the sulfur and nitrogen atoms of the Thiazine cycle are respectively the electrophilic and nucleophilic sites. The study of the chemical reactivity of our compounds was carried out from the analysis of the frontier molecular orbitals (HOMO and LUMO), the energy gap (ΔE), the chemical hardness (η), the electrophilicity index (ω) and electronegativity (χ). Thus, the Thz3 compound is the least reactive, the least electron donor and the most stable of all our compounds.

Keywords:
Thiazine DFT MEP reactivity stability

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