Open AccessTheoretical Study of the Charge Transfer of Five Derivatives of Tetrathiafulvalene Complexed with Unsubstituted Tetracyanoquinodimethane
Author(s) -
Fatogoma Diarrassouba,
Kafoumba Bamba,
Malik Koné,
Ehouman Ahissan Donatien,
Nahossé Ziao
Publication year - 2021
Publication title -
international research journal of pure and applied chemistry
Language(s) - English
Resource type - Journals
ISSN - 2231-3443
DOI - 10.9734/irjpac/2021/v22i1030440
Subject(s) - tetrathiafulvalene , tetracyanoquinodimethane , chemistry , charge (physics) , molecule , dipole , charge transfer complex , conductivity , computational chemistry , photochemistry , organic chemistry , physics , quantum mechanics
Our work consisted of a theoretical study of the charge transfer of five Tetrathiafulvalene- Tetracyanoquinodimethane (TTF-TCNQ) complexes. Global reactivity and charge transfer descriptors were determined at theory level B3LYP/6-311G (d,p). These descriptors revealed that the Tetrathiafulvalene (TTF) has a reducing character when the Tetracyanoquinodimethane (TCNQ) has an oxidizing character, the oxidation-reduction reaction between these two molecules is a polar reaction characterized by a high charge transfer, the electronic flow moves from TTF to TCNQ and the conductivity of these charge transfer complexes increases when the HOMOTTF-LUMOTCNQ energy gap decreases. When the dipole moment of TTF molecules increases, the conductivity of the complexes they form with unsubstituted TCNQ increases and leads to high charge transfer. We intend to deepen this study by proposing new complexes with more improved electrical properties.