Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method

Fandia Konate; Kadjo François Kassi; Georges Stephane Dembele; Chiepi Nadege Dominique Dou; Bibata Konaté; Doh Soro; Guy-Richard Mamadou Kone; Nahosse Ziao

doi:doi:10.11648/j.sjc.20231101.12

Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method

Fandia Konate, Kadjo François Kassi, Georges Stephane Dembele, Chiepi Nadege Dominique Dou, Bibata Konaté, Doh Soro, Guy-Richard Mamadou Kone, Nahosse Ziao

Published in Science Journal of Chemistry (Volume 11, Issue 1)

Received: 30 December 2022 Accepted: 20 January 2023 Published: 14 February 2023

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Abstract

This chemical reactivity theory study was conducted on ten (10) molecules of a series of dihydrothiophenone (DH) substituted by the quantum chemical method using density functional theory, at the B3LYP/6-31G (d, p) level. A set of global and local descriptors were used to assess the reactivity of the molecular systems. In addition, the most relevant quantum chemical descriptors for the action of the molecule as an inhibitor, such as the highest occupied molecular energy (E_HOMO), the lowest vacant molecular orbital energy (E_LUMO), the energy gap (ΔE), the dipole moment (μ), electronegativity (χ), overall hardness (η) and overall softness (Ѕ) on the heteroatoms were calculated. The analysis of the thermodynamic formation quantities confirmed the formation and existence of the studied series of molecules. The study of the boundary molecular orbitals provided a better overview of the molecular activities. The analysis of the global descriptors revealed that the DH1 molecule has the lowest value of energy gap. This lower gap allows it to be the most reactive (soft) and the least stable molecule. Also we note that it has the lowest hardness, but the highest softness. This indicates that it is the most electrophilic of all the compounds.

Published in	Science Journal of Chemistry (Volume 11, Issue 1)
DOI	10.11648/j.sjc.20231101.12
Page(s)	10-17
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

Chemical Reactivity, Global Descriptors, Local Descriptors

References

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APA Style

Fandia Konate, Kadjo François Kassi, Georges Stephane Dembele, Chiepi Nadege Dominique Dou, Bibata Konaté, et al. (2023). Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method. Science Journal of Chemistry, 11(1), 10-17. https://doi.org/10.11648/j.sjc.20231101.12

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ACS Style

Fandia Konate; Kadjo François Kassi; Georges Stephane Dembele; Chiepi Nadege Dominique Dou; Bibata Konaté, et al. Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method. Sci. J. Chem. 2023, 11(1), 10-17. doi: 10.11648/j.sjc.20231101.12

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AMA Style

Fandia Konate, Kadjo François Kassi, Georges Stephane Dembele, Chiepi Nadege Dominique Dou, Bibata Konaté, et al. Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method. Sci J Chem. 2023;11(1):10-17. doi: 10.11648/j.sjc.20231101.12

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@article{10.11648/j.sjc.20231101.12,
  author = {Fandia Konate and Kadjo François Kassi and Georges Stephane Dembele and Chiepi Nadege Dominique Dou and Bibata Konaté and Doh Soro and Guy-Richard Mamadou Kone and Nahosse Ziao},
  title = {Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method},
  journal = {Science Journal of Chemistry},
  volume = {11},
  number = {1},
  pages = {10-17},
  doi = {10.11648/j.sjc.20231101.12},
  url = {https://doi.org/10.11648/j.sjc.20231101.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20231101.12},
  abstract = {This chemical reactivity theory study was conducted on ten (10) molecules of a series of dihydrothiophenone (DH) substituted by the quantum chemical method using density functional theory, at the B3LYP/6-31G (d, p) level. A set of global and local descriptors were used to assess the reactivity of the molecular systems. In addition, the most relevant quantum chemical descriptors for the action of the molecule as an inhibitor, such as the highest occupied molecular energy (EHOMO), the lowest vacant molecular orbital energy (ELUMO), the energy gap (ΔE), the dipole moment (μ), electronegativity (χ), overall hardness (η) and overall softness (Ѕ) on the heteroatoms were calculated. The analysis of the thermodynamic formation quantities confirmed the formation and existence of the studied series of molecules. The study of the boundary molecular orbitals provided a better overview of the molecular activities. The analysis of the global descriptors revealed that the DH1 molecule has the lowest value of energy gap. This lower gap allows it to be the most reactive (soft) and the least stable molecule. Also we note that it has the lowest hardness, but the highest softness. This indicates that it is the most electrophilic of all the compounds.},
 year = {2023}
}

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TY  - JOUR
T1  - Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method
AU  - Fandia Konate
AU  - Kadjo François Kassi
AU  - Georges Stephane Dembele
AU  - Chiepi Nadege Dominique Dou
AU  - Bibata Konaté
AU  - Doh Soro
AU  - Guy-Richard Mamadou Kone
AU  - Nahosse Ziao
Y1  - 2023/02/14
PY  - 2023
N1  - https://doi.org/10.11648/j.sjc.20231101.12
DO  - 10.11648/j.sjc.20231101.12
T2  - Science Journal of Chemistry
JF  - Science Journal of Chemistry
JO  - Science Journal of Chemistry
SP  - 10
EP  - 17
PB  - Science Publishing Group
SN  - 2330-099X
UR  - https://doi.org/10.11648/j.sjc.20231101.12
AB  - This chemical reactivity theory study was conducted on ten (10) molecules of a series of dihydrothiophenone (DH) substituted by the quantum chemical method using density functional theory, at the B3LYP/6-31G (d, p) level. A set of global and local descriptors were used to assess the reactivity of the molecular systems. In addition, the most relevant quantum chemical descriptors for the action of the molecule as an inhibitor, such as the highest occupied molecular energy (EHOMO), the lowest vacant molecular orbital energy (ELUMO), the energy gap (ΔE), the dipole moment (μ), electronegativity (χ), overall hardness (η) and overall softness (Ѕ) on the heteroatoms were calculated. The analysis of the thermodynamic formation quantities confirmed the formation and existence of the studied series of molecules. The study of the boundary molecular orbitals provided a better overview of the molecular activities. The analysis of the global descriptors revealed that the DH1 molecule has the lowest value of energy gap. This lower gap allows it to be the most reactive (soft) and the least stable molecule. Also we note that it has the lowest hardness, but the highest softness. This indicates that it is the most electrophilic of all the compounds.
VL  - 11
IS  - 1
ER  -

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Author Information

Fandia Konate

Laboratory of Thermodynamics and Physical Chemistry of the Environment, UFR SFA, NANGUI ABROGOUA University, Abidjan, Ivory Coast
Kadjo François Kassi
Georges Stephane Dembele

Laboratory of Thermodynamics and Physical Chemistry of the Environment, UFR SFA, NANGUI ABROGOUA University, Abidjan, Ivory Coast
Chiepi Nadege Dominique Dou

Laboratory of Thermodynamics and Physical Chemistry of the Environment, UFR SFA, NANGUI ABROGOUA University, Abidjan, Ivory Coast
Bibata Konaté

Laboratory of Thermodynamics and Physical Chemistry of the Environment, UFR SFA, NANGUI ABROGOUA University, Abidjan, Ivory Coast
Doh Soro

Laboratory of Thermodynamics and Physical Chemistry of the Environment, UFR SFA, NANGUI ABROGOUA University, Abidjan, Ivory Coast
Guy-Richard Mamadou Kone

Laboratory of Thermodynamics and Physical Chemistry of the Environment, UFR SFA, NANGUI ABROGOUA University, Abidjan, Ivory Coast
Nahosse Ziao

Laboratory of Thermodynamics and Physical Chemistry of the Environment, UFR SFA, NANGUI ABROGOUA University, Abidjan, Ivory Coast

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APA Style

Fandia Konate, Kadjo François Kassi, Georges Stephane Dembele, Chiepi Nadege Dominique Dou, Bibata Konaté, et al. (2023). Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method. Science Journal of Chemistry, 11(1), 10-17. https://doi.org/10.11648/j.sjc.20231101.12

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ACS Style

Fandia Konate; Kadjo François Kassi; Georges Stephane Dembele; Chiepi Nadege Dominique Dou; Bibata Konaté, et al. Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method. Sci. J. Chem. 2023, 11(1), 10-17. doi: 10.11648/j.sjc.20231101.12

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AMA Style

Fandia Konate, Kadjo François Kassi, Georges Stephane Dembele, Chiepi Nadege Dominique Dou, Bibata Konaté, et al. Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method. Sci J Chem. 2023;11(1):10-17. doi: 10.11648/j.sjc.20231101.12

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@article{10.11648/j.sjc.20231101.12,
  author = {Fandia Konate and Kadjo François Kassi and Georges Stephane Dembele and Chiepi Nadege Dominique Dou and Bibata Konaté and Doh Soro and Guy-Richard Mamadou Kone and Nahosse Ziao},
  title = {Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method},
  journal = {Science Journal of Chemistry},
  volume = {11},
  number = {1},
  pages = {10-17},
  doi = {10.11648/j.sjc.20231101.12},
  url = {https://doi.org/10.11648/j.sjc.20231101.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20231101.12},
  abstract = {This chemical reactivity theory study was conducted on ten (10) molecules of a series of dihydrothiophenone (DH) substituted by the quantum chemical method using density functional theory, at the B3LYP/6-31G (d, p) level. A set of global and local descriptors were used to assess the reactivity of the molecular systems. In addition, the most relevant quantum chemical descriptors for the action of the molecule as an inhibitor, such as the highest occupied molecular energy (EHOMO), the lowest vacant molecular orbital energy (ELUMO), the energy gap (ΔE), the dipole moment (μ), electronegativity (χ), overall hardness (η) and overall softness (Ѕ) on the heteroatoms were calculated. The analysis of the thermodynamic formation quantities confirmed the formation and existence of the studied series of molecules. The study of the boundary molecular orbitals provided a better overview of the molecular activities. The analysis of the global descriptors revealed that the DH1 molecule has the lowest value of energy gap. This lower gap allows it to be the most reactive (soft) and the least stable molecule. Also we note that it has the lowest hardness, but the highest softness. This indicates that it is the most electrophilic of all the compounds.},
 year = {2023}
}

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TY  - JOUR
T1  - Study of the Chemical Reactivity of a Series of Dihydrothiophenone Derivatives by the Density Functional Theory (DFT) Method
AU  - Fandia Konate
AU  - Kadjo François Kassi
AU  - Georges Stephane Dembele
AU  - Chiepi Nadege Dominique Dou
AU  - Bibata Konaté
AU  - Doh Soro
AU  - Guy-Richard Mamadou Kone
AU  - Nahosse Ziao
Y1  - 2023/02/14
PY  - 2023
N1  - https://doi.org/10.11648/j.sjc.20231101.12
DO  - 10.11648/j.sjc.20231101.12
T2  - Science Journal of Chemistry
JF  - Science Journal of Chemistry
JO  - Science Journal of Chemistry
SP  - 10
EP  - 17
PB  - Science Publishing Group
SN  - 2330-099X
UR  - https://doi.org/10.11648/j.sjc.20231101.12
AB  - This chemical reactivity theory study was conducted on ten (10) molecules of a series of dihydrothiophenone (DH) substituted by the quantum chemical method using density functional theory, at the B3LYP/6-31G (d, p) level. A set of global and local descriptors were used to assess the reactivity of the molecular systems. In addition, the most relevant quantum chemical descriptors for the action of the molecule as an inhibitor, such as the highest occupied molecular energy (EHOMO), the lowest vacant molecular orbital energy (ELUMO), the energy gap (ΔE), the dipole moment (μ), electronegativity (χ), overall hardness (η) and overall softness (Ѕ) on the heteroatoms were calculated. The analysis of the thermodynamic formation quantities confirmed the formation and existence of the studied series of molecules. The study of the boundary molecular orbitals provided a better overview of the molecular activities. The analysis of the global descriptors revealed that the DH1 molecule has the lowest value of energy gap. This lower gap allows it to be the most reactive (soft) and the least stable molecule. Also we note that it has the lowest hardness, but the highest softness. This indicates that it is the most electrophilic of all the compounds.
VL  - 11
IS  - 1
ER  -

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