Investigating Global Reactivity Profiles and Key Reactive Sites of Eight Tetracyanoquinodimethane Derivatives: A Computational Study Using B3LYP/6-311G(d,p) theory level

Mabintou Kalo

Unité Formation et de Recherche des Sciences et Technologies, UFR-ST, Université Alassane Ouattara, Bouaké, Côte d’Ivoire and Laboratoire des Procédés Industriels de Synthèse, de l’Environnement et des Energies Nouvelles, Institut National Polytechnique Félix Houphouët Boigny (LAPISEN), Yamoussoukro, Côte d’Ivoire.

Fatogoma Diarrassouba *

Unité Formation et de Recherche des Sciences et Technologies, UFR-ST, Université Alassane Ouattara, Bouaké, Côte d’Ivoire and Laboratoire de Thermodynamique et Physico-Chimie du Milieu (LTPCM), UFR-SFA, Université Nangui Abrogoua, Abidjan, Côte d’Ivoire.

Demel Axel Adou

Unité Formation et de Recherche des Sciences et Technologies, UFR-ST, Université Alassane Ouattara, Bouaké, Côte d’Ivoire and Laboratoire de Chimie Bio-Organique et de Substances Naturelles (LCBOSN), UFR-SFA, Université Nangui Abrogoua, Abidjan, Côte d’Ivoire.

Kafoumba Bamba

Laboratoire de Thermodynamique et Physico-Chimie du Milieu (LTPCM), UFR-SFA, Université Nangui Abrogoua, Abidjan, Côte d’Ivoire.

Nahossé Ziao

Laboratoire de Thermodynamique et Physico-Chimie du Milieu (LTPCM), UFR-SFA, Université Nangui Abrogoua, Abidjan, Côte d’Ivoire.

*Author to whom correspondence should be addressed.


Abstract

In this work, it was a question of carrying out a theoretical study of the global reactivity and a characterization of the preferential sites of reactivity of eight (08) derivatives of Tetracyanoquinodimethane (TCNQ). It emerges from this study that the oxidizing power of the eight (08) molecules increases with the electrophilic character and electro-acceptor power. In terms of local reactivity, in general, nucleophilicity concerns terminal nitrogen atoms. Electrophilicity concerns the central ring carbon atoms of analogous TCNQ.

Keywords: Tetracyanoquinodimethane (TCNQ), nucleophile, electrophile, oxidizing power


How to Cite

Kalo, M., Diarrassouba, F., Adou, D. A., Bamba, K., & Ziao, N. (2024). Investigating Global Reactivity Profiles and Key Reactive Sites of Eight Tetracyanoquinodimethane Derivatives: A Computational Study Using B3LYP/6-311G(d,p) theory level. Chemical Science International Journal, 33(3), 35–47. https://doi.org/10.9734/CSJI/2024/v33i3893

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