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

Fatogoma Diarrassouba; Affoué Lucie Bédé; Mabintou Kalo; Konan Charly Kouadio; Kafoumba Bamba; Nahossé Ziao

doi:doi:10.11648/j.ajche.20231106.12

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

Fatogoma Diarrassouba^*, Affoué Lucie Bédé, Mabintou Kalo, Konan Charly Kouadio, Kafoumba Bamba, Nahossé Ziao

Published in American Journal of Chemical Engineering (Volume 11, Issue 6)

Received: 24 November 2023 Accepted: 12 December 2023 Published: 26 December 2023

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Abstract

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.

Published in	American Journal of Chemical Engineering (Volume 11, Issue 6)
DOI	10.11648/j.ajche.20231106.12
Page(s)	117-124
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

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

References

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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

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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

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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

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@article{10.11648/j.ajche.20231106.12,
  author = {Fatogoma Diarrassouba and Affoué Lucie Bédé and Mabintou Kalo and Konan Charly Kouadio and Kafoumba Bamba and Nahossé Ziao},
  title = {Theoretical Study of the Global Reactivity and Theoretical Characterization of the Preferential Sites of Reactivity of Five Derivatives of Tetrathiafulvalene},
  journal = {American Journal of Chemical Engineering},
  volume = {11},
  number = {6},
  pages = {117-124},
  doi = {10.11648/j.ajche.20231106.12},
  url = {https://doi.org/10.11648/j.ajche.20231106.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajche.20231106.12},
  abstract = {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.
},
 year = {2023}
}

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TY  - JOUR
T1  - Theoretical Study of the Global Reactivity and Theoretical Characterization of the Preferential Sites of Reactivity of Five Derivatives of Tetrathiafulvalene
AU  - Fatogoma Diarrassouba
AU  - Affoué Lucie Bédé
AU  - Mabintou Kalo
AU  - Konan Charly Kouadio
AU  - Kafoumba Bamba
AU  - Nahossé Ziao
Y1  - 2023/12/26
PY  - 2023
N1  - https://doi.org/10.11648/j.ajche.20231106.12
DO  - 10.11648/j.ajche.20231106.12
T2  - American Journal of Chemical Engineering
JF  - American Journal of Chemical Engineering
JO  - American Journal of Chemical Engineering
SP  - 117
EP  - 124
PB  - Science Publishing Group
SN  - 2330-8613
UR  - https://doi.org/10.11648/j.ajche.20231106.12
AB  - 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.

VL  - 11
IS  - 6
ER  -

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Author Information

Fatogoma Diarrassouba

Laboratoire de Thermodynamique et Physico-Chimie du Milieu (LTPCM), UFR-SFA, Université Nangui Abrogoua, Abidjan, Côte-d’Ivoire

Contact Email
Affoué Lucie Bédé

Laboratoire de Constitution et de Réaction de la Matière (LCRM), UFR-SSMT, Université Félix Houphouët Boigny, Abidjan, Côte-d’Ivoire
Mabintou Kalo

Laboratoire de Constitution et de Réaction de la Matière (LCRM), UFR-SSMT, Université Félix Houphouët Boigny, Abidjan, Côte-d’Ivoire
Konan Charly Kouadio

Laboratoire de Constitution et de Réaction de la Matière (LCRM), UFR-SSMT, Université Félix Houphouët Boigny, Abidjan, Côte-d’Ivoire
Kafoumba Bamba

Laboratoire de Constitution et de Réaction de la Matière (LCRM), UFR-SSMT, Université Félix Houphouët Boigny, Abidjan, Côte-d’Ivoire
Nahossé Ziao

Laboratoire de Thermodynamique et Physico-Chimie du Milieu (LTPCM), UFR-SFA, Université Nangui Abrogoua, Abidjan, Côte-d’Ivoire

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Plain Text BibTeX RIS

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

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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

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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

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@article{10.11648/j.ajche.20231106.12,
  author = {Fatogoma Diarrassouba and Affoué Lucie Bédé and Mabintou Kalo and Konan Charly Kouadio and Kafoumba Bamba and Nahossé Ziao},
  title = {Theoretical Study of the Global Reactivity and Theoretical Characterization of the Preferential Sites of Reactivity of Five Derivatives of Tetrathiafulvalene},
  journal = {American Journal of Chemical Engineering},
  volume = {11},
  number = {6},
  pages = {117-124},
  doi = {10.11648/j.ajche.20231106.12},
  url = {https://doi.org/10.11648/j.ajche.20231106.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajche.20231106.12},
  abstract = {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.
},
 year = {2023}
}

Copy | Download

TY  - JOUR
T1  - Theoretical Study of the Global Reactivity and Theoretical Characterization of the Preferential Sites of Reactivity of Five Derivatives of Tetrathiafulvalene
AU  - Fatogoma Diarrassouba
AU  - Affoué Lucie Bédé
AU  - Mabintou Kalo
AU  - Konan Charly Kouadio
AU  - Kafoumba Bamba
AU  - Nahossé Ziao
Y1  - 2023/12/26
PY  - 2023
N1  - https://doi.org/10.11648/j.ajche.20231106.12
DO  - 10.11648/j.ajche.20231106.12
T2  - American Journal of Chemical Engineering
JF  - American Journal of Chemical Engineering
JO  - American Journal of Chemical Engineering
SP  - 117
EP  - 124
PB  - Science Publishing Group
SN  - 2330-8613
UR  - https://doi.org/10.11648/j.ajche.20231106.12
AB  - 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.

VL  - 11
IS  - 6
ER  -

Copy | Download