Theoretical Study of Reactivity and Stability of a Thiazoline Derivative Series by the Density Functional Theory Method

Nanou Tieba Tuo; Bafetigue Ouattara; Mamadou Guy Richard Kone; Georges Stephane Dembele; Doh Soro; Fandia Konate; Bibata Konate; Nahosse Ziao

doi:doi:10.11648/j.ajac.20221005.16

Theoretical Study of Reactivity and Stability of a Thiazoline Derivative Series by the Density Functional Theory Method

Nanou Tieba Tuo, Bafetigue Ouattara, Mamadou Guy Richard Kone, Georges Stephane Dembele, Doh Soro, Fandia Konate, Bibata Konate, Nahosse Ziao

Published in American Journal of Applied Chemistry (Volume 10, Issue 5)

Received: 1 September 2022 Accepted: 16 September 2022 Published: 24 October 2022

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Abstract

This reactivity and stability work was performed on six (6) Thiazoline derivatives using density functional theory at the B3LYP/6-31+ G (d, p) level. The aim was to determine the electrophilic and nucleophilic sites and the chemical behaviour of thiazolines. To do this, we calculated the fukui reactivity parameters (f+; f-), as well as the conceptual DFT reactivity parameters. The analysis of local descriptors and the molecular electrostatic potential map identified the nitrogen (N) atoms of the Thiazoline ring as the preferred electrophilic attack site (nucleophilic site) for the compound series. Moreover, the Natural Population Analysis (NPA) also corroborated this same information, that is to say the sulfur atoms (S) are electrophilic sites and the nitrogen atoms the nucleophilic sites of the compounds studied. Also, the sulfur atones that bind the linker were designated as the nucleophilic attack site (electrophilic site). The study of the boundary molecular orbitals, including energy gap (ΔE), electronegativity (χ), chemical hardness (η), and electrophilicity index (ω) allowed the chemical reactivity of Thiazoline derivatives to be described from the molecular properties. Thus, the Th3 molecule is the most stable, least reactive and hardest. Moreover, the Th3 compound is the one which gives the least electrons on all the studied molecules.

Published in	American Journal of Applied Chemistry (Volume 10, Issue 5)
DOI	10.11648/j.ajac.20221005.16
Page(s)	156-163
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

Local Reactivity, Global Reactivity, Thiazoline, DFT

References

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APA Style

Nanou Tieba Tuo, Bafetigue Ouattara, Mamadou Guy Richard Kone, Georges Stephane Dembele, Doh Soro, et al. (2022). Theoretical Study of Reactivity and Stability of a Thiazoline Derivative Series by the Density Functional Theory Method. American Journal of Applied Chemistry, 10(5), 156-163. https://doi.org/10.11648/j.ajac.20221005.16

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ACS Style

Nanou Tieba Tuo; Bafetigue Ouattara; Mamadou Guy Richard Kone; Georges Stephane Dembele; Doh Soro, et al. Theoretical Study of Reactivity and Stability of a Thiazoline Derivative Series by the Density Functional Theory Method. Am. J. Appl. Chem. 2022, 10(5), 156-163. doi: 10.11648/j.ajac.20221005.16

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AMA Style

Nanou Tieba Tuo, Bafetigue Ouattara, Mamadou Guy Richard Kone, Georges Stephane Dembele, Doh Soro, et al. Theoretical Study of Reactivity and Stability of a Thiazoline Derivative Series by the Density Functional Theory Method. Am J Appl Chem. 2022;10(5):156-163. doi: 10.11648/j.ajac.20221005.16

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@article{10.11648/j.ajac.20221005.16,
  author = {Nanou Tieba Tuo and Bafetigue Ouattara and Mamadou Guy Richard Kone and Georges Stephane Dembele and Doh Soro and Fandia Konate and Bibata Konate and Nahosse Ziao},
  title = {Theoretical Study of Reactivity and Stability of a Thiazoline Derivative Series by the Density Functional Theory Method},
  journal = {American Journal of Applied Chemistry},
  volume = {10},
  number = {5},
  pages = {156-163},
  doi = {10.11648/j.ajac.20221005.16},
  url = {https://doi.org/10.11648/j.ajac.20221005.16},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajac.20221005.16},
  abstract = {This reactivity and stability work was performed on six (6) Thiazoline derivatives using density functional theory at the B3LYP/6-31+ G (d, p) level. The aim was to determine the electrophilic and nucleophilic sites and the chemical behaviour of thiazolines. To do this, we calculated the fukui reactivity parameters (f+; f-), as well as the conceptual DFT reactivity parameters. The analysis of local descriptors and the molecular electrostatic potential map identified the nitrogen (N) atoms of the Thiazoline ring as the preferred electrophilic attack site (nucleophilic site) for the compound series. Moreover, the Natural Population Analysis (NPA) also corroborated this same information, that is to say the sulfur atoms (S) are electrophilic sites and the nitrogen atoms the nucleophilic sites of the compounds studied. Also, the sulfur atones that bind the linker were designated as the nucleophilic attack site (electrophilic site). The study of the boundary molecular orbitals, including energy gap (ΔE), electronegativity (χ), chemical hardness (η), and electrophilicity index (ω) allowed the chemical reactivity of Thiazoline derivatives to be described from the molecular properties. Thus, the Th3 molecule is the most stable, least reactive and hardest. Moreover, the Th3 compound is the one which gives the least electrons on all the studied molecules.},
 year = {2022}
}

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TY  - JOUR
T1  - Theoretical Study of Reactivity and Stability of a Thiazoline Derivative Series by the Density Functional Theory Method
AU  - Nanou Tieba Tuo
AU  - Bafetigue Ouattara
AU  - Mamadou Guy Richard Kone
AU  - Georges Stephane Dembele
AU  - Doh Soro
AU  - Fandia Konate
AU  - Bibata Konate
AU  - Nahosse Ziao
Y1  - 2022/10/24
PY  - 2022
N1  - https://doi.org/10.11648/j.ajac.20221005.16
DO  - 10.11648/j.ajac.20221005.16
T2  - American Journal of Applied Chemistry
JF  - American Journal of Applied Chemistry
JO  - American Journal of Applied Chemistry
SP  - 156
EP  - 163
PB  - Science Publishing Group
SN  - 2330-8745
UR  - https://doi.org/10.11648/j.ajac.20221005.16
AB  - This reactivity and stability work was performed on six (6) Thiazoline derivatives using density functional theory at the B3LYP/6-31+ G (d, p) level. The aim was to determine the electrophilic and nucleophilic sites and the chemical behaviour of thiazolines. To do this, we calculated the fukui reactivity parameters (f+; f-), as well as the conceptual DFT reactivity parameters. The analysis of local descriptors and the molecular electrostatic potential map identified the nitrogen (N) atoms of the Thiazoline ring as the preferred electrophilic attack site (nucleophilic site) for the compound series. Moreover, the Natural Population Analysis (NPA) also corroborated this same information, that is to say the sulfur atoms (S) are electrophilic sites and the nitrogen atoms the nucleophilic sites of the compounds studied. Also, the sulfur atones that bind the linker were designated as the nucleophilic attack site (electrophilic site). The study of the boundary molecular orbitals, including energy gap (ΔE), electronegativity (χ), chemical hardness (η), and electrophilicity index (ω) allowed the chemical reactivity of Thiazoline derivatives to be described from the molecular properties. Thus, the Th3 molecule is the most stable, least reactive and hardest. Moreover, the Th3 compound is the one which gives the least electrons on all the studied molecules.
VL  - 10
IS  - 5
ER  -

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Author Information

Nanou Tieba Tuo

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, Université Nangui Abrogoua, Abidjan, Ivory Coast
Bafetigue Ouattara

Laboratory of Fundamental and Applied Physics, Université Nangui Abrogoua, Abidjan, Ivory Coast
Mamadou Guy Richard Kone

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, Université Nangui Abrogoua, Abidjan, Ivory Coast
Georges Stephane Dembele

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, Université Nangui Abrogoua, Abidjan, Ivory Coast
Doh Soro

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, Université Nangui Abrogoua, Abidjan, Ivory Coast
Fandia Konate

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, Université Nangui Abrogoua, Abidjan, Ivory Coast
Bibata Konate

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, Université Nangui Abrogoua, Abidjan, Ivory Coast
Nahosse Ziao

Laboratory of Thermodynamics and Physico-Chemistry of the Environment, Université Nangui Abrogoua, Abidjan, Ivory Coast

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APA Style

Nanou Tieba Tuo, Bafetigue Ouattara, Mamadou Guy Richard Kone, Georges Stephane Dembele, Doh Soro, et al. (2022). Theoretical Study of Reactivity and Stability of a Thiazoline Derivative Series by the Density Functional Theory Method. American Journal of Applied Chemistry, 10(5), 156-163. https://doi.org/10.11648/j.ajac.20221005.16

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ACS Style

Nanou Tieba Tuo; Bafetigue Ouattara; Mamadou Guy Richard Kone; Georges Stephane Dembele; Doh Soro, et al. Theoretical Study of Reactivity and Stability of a Thiazoline Derivative Series by the Density Functional Theory Method. Am. J. Appl. Chem. 2022, 10(5), 156-163. doi: 10.11648/j.ajac.20221005.16

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AMA Style

Nanou Tieba Tuo, Bafetigue Ouattara, Mamadou Guy Richard Kone, Georges Stephane Dembele, Doh Soro, et al. Theoretical Study of Reactivity and Stability of a Thiazoline Derivative Series by the Density Functional Theory Method. Am J Appl Chem. 2022;10(5):156-163. doi: 10.11648/j.ajac.20221005.16

Copy | Download

@article{10.11648/j.ajac.20221005.16,
  author = {Nanou Tieba Tuo and Bafetigue Ouattara and Mamadou Guy Richard Kone and Georges Stephane Dembele and Doh Soro and Fandia Konate and Bibata Konate and Nahosse Ziao},
  title = {Theoretical Study of Reactivity and Stability of a Thiazoline Derivative Series by the Density Functional Theory Method},
  journal = {American Journal of Applied Chemistry},
  volume = {10},
  number = {5},
  pages = {156-163},
  doi = {10.11648/j.ajac.20221005.16},
  url = {https://doi.org/10.11648/j.ajac.20221005.16},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajac.20221005.16},
  abstract = {This reactivity and stability work was performed on six (6) Thiazoline derivatives using density functional theory at the B3LYP/6-31+ G (d, p) level. The aim was to determine the electrophilic and nucleophilic sites and the chemical behaviour of thiazolines. To do this, we calculated the fukui reactivity parameters (f+; f-), as well as the conceptual DFT reactivity parameters. The analysis of local descriptors and the molecular electrostatic potential map identified the nitrogen (N) atoms of the Thiazoline ring as the preferred electrophilic attack site (nucleophilic site) for the compound series. Moreover, the Natural Population Analysis (NPA) also corroborated this same information, that is to say the sulfur atoms (S) are electrophilic sites and the nitrogen atoms the nucleophilic sites of the compounds studied. Also, the sulfur atones that bind the linker were designated as the nucleophilic attack site (electrophilic site). The study of the boundary molecular orbitals, including energy gap (ΔE), electronegativity (χ), chemical hardness (η), and electrophilicity index (ω) allowed the chemical reactivity of Thiazoline derivatives to be described from the molecular properties. Thus, the Th3 molecule is the most stable, least reactive and hardest. Moreover, the Th3 compound is the one which gives the least electrons on all the studied molecules.},
 year = {2022}
}

Copy | Download

TY  - JOUR
T1  - Theoretical Study of Reactivity and Stability of a Thiazoline Derivative Series by the Density Functional Theory Method
AU  - Nanou Tieba Tuo
AU  - Bafetigue Ouattara
AU  - Mamadou Guy Richard Kone
AU  - Georges Stephane Dembele
AU  - Doh Soro
AU  - Fandia Konate
AU  - Bibata Konate
AU  - Nahosse Ziao
Y1  - 2022/10/24
PY  - 2022
N1  - https://doi.org/10.11648/j.ajac.20221005.16
DO  - 10.11648/j.ajac.20221005.16
T2  - American Journal of Applied Chemistry
JF  - American Journal of Applied Chemistry
JO  - American Journal of Applied Chemistry
SP  - 156
EP  - 163
PB  - Science Publishing Group
SN  - 2330-8745
UR  - https://doi.org/10.11648/j.ajac.20221005.16
AB  - This reactivity and stability work was performed on six (6) Thiazoline derivatives using density functional theory at the B3LYP/6-31+ G (d, p) level. The aim was to determine the electrophilic and nucleophilic sites and the chemical behaviour of thiazolines. To do this, we calculated the fukui reactivity parameters (f+; f-), as well as the conceptual DFT reactivity parameters. The analysis of local descriptors and the molecular electrostatic potential map identified the nitrogen (N) atoms of the Thiazoline ring as the preferred electrophilic attack site (nucleophilic site) for the compound series. Moreover, the Natural Population Analysis (NPA) also corroborated this same information, that is to say the sulfur atoms (S) are electrophilic sites and the nitrogen atoms the nucleophilic sites of the compounds studied. Also, the sulfur atones that bind the linker were designated as the nucleophilic attack site (electrophilic site). The study of the boundary molecular orbitals, including energy gap (ΔE), electronegativity (χ), chemical hardness (η), and electrophilicity index (ω) allowed the chemical reactivity of Thiazoline derivatives to be described from the molecular properties. Thus, the Th3 molecule is the most stable, least reactive and hardest. Moreover, the Th3 compound is the one which gives the least electrons on all the studied molecules.
VL  - 10
IS  - 5
ER  -

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