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

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.