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Research Article |

Theoretical Study of the Global Reactivity and Theoretical Characterization of the Preferential Sites of Reactivity of Five Derivatives of Tetrathiafulvalene

In this work, which had the general objective of carrying out a theoretical study of the overall reactivity and a theoretical characterization of the preferential sites of reactivity of certain Tetrathiafulvalene (TTF) derivatives, we can now retain that: The higher the conductivity of these transfer complexes charge (TTF-TCNQ) increase, the more the polarity of the TTF donor molecules increases. For the TTF_4 and TTF_5 molecules, the values of the determined reactivity quantities are approximately equal. This clearly shows that the TTF_4 and TTF_5 molecules have similar chemical reactivity properties. The substitution of the methyl group (–CH3) by a hydrogen atom (–H) in the TTF_4 molecule does not substantially influence the reactive properties. This could explain the equality of the experimental difference between the first oxidation and second oxidation potentials (〖∆E〗_exp=0,23 V) for these two molecules. A decrease in the conductivity of charge-transfer complexes was also observed as the chemical reactivity of TTF increased. The choice of these two basic molecules significantly impacts the electrical conductivity of the charge transfer complexes (TTF-TCNQ). The nucleophilic sites of the molecules are the sulfur atoms of the central TTF core while the electrophilic sites are the carbon atoms of the bulky substituent. These different potential sites of reactivity can constitute the dimerization sites of these molecules with a view to extending the conjugation.

Tetrathiafulvalene (TTF), Charge Transfer Complex, Nucleophile, Electrophile

APA Style

Diarrassouba, F., Bédé, A. L., Kalo, M., Kouadio, K. C., Bamba, K., et al. (2023). Theoretical Study of the Global Reactivity and Theoretical Characterization of the Preferential Sites of Reactivity of Five Derivatives of Tetrathiafulvalene. American Journal of Chemical Engineering, 11(6), 117-124. https://doi.org/10.11648/j.ajche.20231106.12

ACS Style

Diarrassouba, F.; Bédé, A. L.; Kalo, M.; Kouadio, K. C.; Bamba, K., et al. Theoretical Study of the Global Reactivity and Theoretical Characterization of the Preferential Sites of Reactivity of Five Derivatives of Tetrathiafulvalene. Am. J. Chem. Eng. 2023, 11(6), 117-124. doi: 10.11648/j.ajche.20231106.12

AMA Style

Diarrassouba F, Bédé AL, Kalo M, Kouadio KC, Bamba K, et al. Theoretical Study of the Global Reactivity and Theoretical Characterization of the Preferential Sites of Reactivity of Five Derivatives of Tetrathiafulvalene. Am J Chem Eng. 2023;11(6):117-124. doi: 10.11648/j.ajche.20231106.12

Copyright © 2023 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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