Theoretical Study of the Charge Transfer of Five Derivatives of Tetrathiafulvalene Complexed with Unsubstituted Tetracyanoquinodimethane

Abstract

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.