ELECTRONIC CHARACTERIZATION OF A SERIES OF ORGANIC MOLECULES AND THEIR CHARGE TRANSFER COMPLEXES USING IN SILICO APPROACHES
Keywords:
TTF, TCNQ, Organic material, Molecular mechanics, DFTAbstract
This work explored a series of organic molecules belonging to the tetrathiafulvalene (TTF) family and their charge transfer complexes (TTF-TCNQ), involving asymmetric molecules (donors) complexed with the acceptor molecule tetracyanoquinodimethane (TCNQ). This study was carried out by several in silico methods (molecular mechanics, DFT, PM3 and EHT). A structural study of the donors showed that the majority of the structures of these molecules are pseudo planar and exhibit Cs symmetry. The diagonal angles of the average planes of this series vary from 0.028° to 0.544°, with a calculation error of 0.001°. We found good correlation between the computational values and the experimental values. Charge transfer complexes (CTCs), which have a specific conductivity between 7.6 and 10.6 W -1 cm-1, correspond to a charge transfer between 0.61 and 0.72 e/mol and have a restricted gap of 1.58 to 1.71 eV.
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