Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum

Mamadou Guy-Richard Kone; Adama Niare; Bafétigué Ouattara; Georges Stéphane Dembele; Panaghiotis Karamanis; Nahossé Ziao

doi:doi:10.11648/j.sjc.20231101.15

Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum

Mamadou Guy-Richard Kone, Adama Niare, Bafétigué Ouattara, Georges Stéphane Dembele, Panaghiotis Karamanis, Nahossé Ziao

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

Received: 30 January 2023 Accepted: 20 February 2023 Published: 28 February 2023

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Abstract

This study of chemical stability in solvents was performed on four (4) molecules of a series of halogen-substituted imidazole-thiosemicarbazides (IT) using the TD-DFT method at the B3LYP/6-31+G (d, p) level. The solubility of the imidazole-thiosemicarbazides in solvents across the dipole moment revealed that the ITs have the lowest values of the dipole moment in cyclohexane, indicating that the ITs are more soluble in cyclohexane. This claim was confirmed by the assessment of the energy gap in the different solvents. Analysis of the effect of temperature on the stability of imidazole-thiosemicarbazides showed that temperature has no effect on the stability of the ITs studied. This observation could allow to fight effectively against the different bacteria and to control their storage conditions and also to establish their expiry dates. The NBO analysis and the study of the absorption spectrum were also carried out in order to show the hyperconjugative interactions and the delocalization of atomic charges. In this case, the stabilizing interactions involve the free pairs of nitrogen atoms N16 and N19 and the antibinding single bond are σ*(C18-S21). Analysis of the theoretical absorption spectrum showed that the absorption band representing cyclohexane is more intense for all the compounds studied. This is because cyclohexane better promotes the stabilization of substituted imidazole-thiosemicarbazides. Moreover, the maximum band corresponds to the electronic transition between the HOMO and the LUMO is due to an electron displacement from the LP (N) orbitals towards the σ*(CS) orbitals.

Published in	Science Journal of Chemistry (Volume 11, Issue 1)
DOI	10.11648/j.sjc.20231101.15
Page(s)	36-44
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 Stability, TD-DFT, CPCM, HOMO-LUMO

References

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Mamadou Guy-Richard Kone, Adama Niare, Bafétigué Ouattara, Georges Stéphane Dembele, Panaghiotis Karamanis, et al. (2023). Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum. Science Journal of Chemistry, 11(1), 36-44. https://doi.org/10.11648/j.sjc.20231101.15

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ACS Style

Mamadou Guy-Richard Kone; Adama Niare; Bafétigué Ouattara; Georges Stéphane Dembele; Panaghiotis Karamanis, et al. Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum. Sci. J. Chem. 2023, 11(1), 36-44. doi: 10.11648/j.sjc.20231101.15

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AMA Style

Mamadou Guy-Richard Kone, Adama Niare, Bafétigué Ouattara, Georges Stéphane Dembele, Panaghiotis Karamanis, et al. Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum. Sci J Chem. 2023;11(1):36-44. doi: 10.11648/j.sjc.20231101.15

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@article{10.11648/j.sjc.20231101.15,
  author = {Mamadou Guy-Richard Kone and Adama Niare and Bafétigué Ouattara and Georges Stéphane Dembele and Panaghiotis Karamanis and Nahossé Ziao},
  title = {Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum},
  journal = {Science Journal of Chemistry},
  volume = {11},
  number = {1},
  pages = {36-44},
  doi = {10.11648/j.sjc.20231101.15},
  url = {https://doi.org/10.11648/j.sjc.20231101.15},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20231101.15},
  abstract = {This study of chemical stability in solvents was performed on four (4) molecules of a series of halogen-substituted imidazole-thiosemicarbazides (IT) using the TD-DFT method at the B3LYP/6-31+G (d, p) level. The solubility of the imidazole-thiosemicarbazides in solvents across the dipole moment revealed that the ITs have the lowest values of the dipole moment in cyclohexane, indicating that the ITs are more soluble in cyclohexane. This claim was confirmed by the assessment of the energy gap in the different solvents. Analysis of the effect of temperature on the stability of imidazole-thiosemicarbazides showed that temperature has no effect on the stability of the ITs studied. This observation could allow to fight effectively against the different bacteria and to control their storage conditions and also to establish their expiry dates. The NBO analysis and the study of the absorption spectrum were also carried out in order to show the hyperconjugative interactions and the delocalization of atomic charges. In this case, the stabilizing interactions involve the free pairs of nitrogen atoms N16 and N19 and the antibinding single bond are σ*(C18-S21). Analysis of the theoretical absorption spectrum showed that the absorption band representing cyclohexane is more intense for all the compounds studied. This is because cyclohexane better promotes the stabilization of substituted imidazole-thiosemicarbazides. Moreover, the maximum band corresponds to the electronic transition between the HOMO and the LUMO is due to an electron displacement from the LP (N) orbitals towards the σ*(CS) orbitals.},
 year = {2023}
}

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TY  - JOUR
T1  - Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum
AU  - Mamadou Guy-Richard Kone
AU  - Adama Niare
AU  - Bafétigué Ouattara
AU  - Georges Stéphane Dembele
AU  - Panaghiotis Karamanis
AU  - Nahossé Ziao
Y1  - 2023/02/28
PY  - 2023
N1  - https://doi.org/10.11648/j.sjc.20231101.15
DO  - 10.11648/j.sjc.20231101.15
T2  - Science Journal of Chemistry
JF  - Science Journal of Chemistry
JO  - Science Journal of Chemistry
SP  - 36
EP  - 44
PB  - Science Publishing Group
SN  - 2330-099X
UR  - https://doi.org/10.11648/j.sjc.20231101.15
AB  - This study of chemical stability in solvents was performed on four (4) molecules of a series of halogen-substituted imidazole-thiosemicarbazides (IT) using the TD-DFT method at the B3LYP/6-31+G (d, p) level. The solubility of the imidazole-thiosemicarbazides in solvents across the dipole moment revealed that the ITs have the lowest values of the dipole moment in cyclohexane, indicating that the ITs are more soluble in cyclohexane. This claim was confirmed by the assessment of the energy gap in the different solvents. Analysis of the effect of temperature on the stability of imidazole-thiosemicarbazides showed that temperature has no effect on the stability of the ITs studied. This observation could allow to fight effectively against the different bacteria and to control their storage conditions and also to establish their expiry dates. The NBO analysis and the study of the absorption spectrum were also carried out in order to show the hyperconjugative interactions and the delocalization of atomic charges. In this case, the stabilizing interactions involve the free pairs of nitrogen atoms N16 and N19 and the antibinding single bond are σ*(C18-S21). Analysis of the theoretical absorption spectrum showed that the absorption band representing cyclohexane is more intense for all the compounds studied. This is because cyclohexane better promotes the stabilization of substituted imidazole-thiosemicarbazides. Moreover, the maximum band corresponds to the electronic transition between the HOMO and the LUMO is due to an electron displacement from the LP (N) orbitals towards the σ*(CS) orbitals.
VL  - 11
IS  - 1
ER  -

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Author Information

Mamadou Guy-Richard Kone

Laboratory of Thermodynamics and Physical Chemistry of the Environment, Nangui Abrogoua University, Abidjan, Ivory Coast
Adama Niare

Fundamental and Applied Physics Laboratory, Nangui Abrogoua University, Abidjan, Ivory Coast
Bafétigué Ouattara

Fundamental and Applied Physics Laboratory, Nangui Abrogoua University, Abidjan, Ivory Coast
Georges Stéphane Dembele

Laboratory of Thermodynamics and Physical Chemistry of the Environment, Nangui Abrogoua University, Abidjan, Ivory Coast
Panaghiotis Karamanis

Institute of Analytical Sciences and Physico-Chemistry for the Environment and Materials, University of Pau and Pays de l'Adour, Pau, France
Nahossé Ziao

Laboratory of Thermodynamics and Physical Chemistry of the Environment, Nangui Abrogoua University, Abidjan, Ivory Coast

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Mamadou Guy-Richard Kone, Adama Niare, Bafétigué Ouattara, Georges Stéphane Dembele, Panaghiotis Karamanis, et al. (2023). Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum. Science Journal of Chemistry, 11(1), 36-44. https://doi.org/10.11648/j.sjc.20231101.15

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ACS Style

Mamadou Guy-Richard Kone; Adama Niare; Bafétigué Ouattara; Georges Stéphane Dembele; Panaghiotis Karamanis, et al. Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum. Sci. J. Chem. 2023, 11(1), 36-44. doi: 10.11648/j.sjc.20231101.15

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AMA Style

Mamadou Guy-Richard Kone, Adama Niare, Bafétigué Ouattara, Georges Stéphane Dembele, Panaghiotis Karamanis, et al. Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum. Sci J Chem. 2023;11(1):36-44. doi: 10.11648/j.sjc.20231101.15

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@article{10.11648/j.sjc.20231101.15,
  author = {Mamadou Guy-Richard Kone and Adama Niare and Bafétigué Ouattara and Georges Stéphane Dembele and Panaghiotis Karamanis and Nahossé Ziao},
  title = {Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum},
  journal = {Science Journal of Chemistry},
  volume = {11},
  number = {1},
  pages = {36-44},
  doi = {10.11648/j.sjc.20231101.15},
  url = {https://doi.org/10.11648/j.sjc.20231101.15},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.sjc.20231101.15},
  abstract = {This study of chemical stability in solvents was performed on four (4) molecules of a series of halogen-substituted imidazole-thiosemicarbazides (IT) using the TD-DFT method at the B3LYP/6-31+G (d, p) level. The solubility of the imidazole-thiosemicarbazides in solvents across the dipole moment revealed that the ITs have the lowest values of the dipole moment in cyclohexane, indicating that the ITs are more soluble in cyclohexane. This claim was confirmed by the assessment of the energy gap in the different solvents. Analysis of the effect of temperature on the stability of imidazole-thiosemicarbazides showed that temperature has no effect on the stability of the ITs studied. This observation could allow to fight effectively against the different bacteria and to control their storage conditions and also to establish their expiry dates. The NBO analysis and the study of the absorption spectrum were also carried out in order to show the hyperconjugative interactions and the delocalization of atomic charges. In this case, the stabilizing interactions involve the free pairs of nitrogen atoms N16 and N19 and the antibinding single bond are σ*(C18-S21). Analysis of the theoretical absorption spectrum showed that the absorption band representing cyclohexane is more intense for all the compounds studied. This is because cyclohexane better promotes the stabilization of substituted imidazole-thiosemicarbazides. Moreover, the maximum band corresponds to the electronic transition between the HOMO and the LUMO is due to an electron displacement from the LP (N) orbitals towards the σ*(CS) orbitals.},
 year = {2023}
}

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TY  - JOUR
T1  - Chemical Stability of Imidazole-Thiosemicarbazides in Solvents: NBO Studies and Theoretical Absorption Spectrum
AU  - Mamadou Guy-Richard Kone
AU  - Adama Niare
AU  - Bafétigué Ouattara
AU  - Georges Stéphane Dembele
AU  - Panaghiotis Karamanis
AU  - Nahossé Ziao
Y1  - 2023/02/28
PY  - 2023
N1  - https://doi.org/10.11648/j.sjc.20231101.15
DO  - 10.11648/j.sjc.20231101.15
T2  - Science Journal of Chemistry
JF  - Science Journal of Chemistry
JO  - Science Journal of Chemistry
SP  - 36
EP  - 44
PB  - Science Publishing Group
SN  - 2330-099X
UR  - https://doi.org/10.11648/j.sjc.20231101.15
AB  - This study of chemical stability in solvents was performed on four (4) molecules of a series of halogen-substituted imidazole-thiosemicarbazides (IT) using the TD-DFT method at the B3LYP/6-31+G (d, p) level. The solubility of the imidazole-thiosemicarbazides in solvents across the dipole moment revealed that the ITs have the lowest values of the dipole moment in cyclohexane, indicating that the ITs are more soluble in cyclohexane. This claim was confirmed by the assessment of the energy gap in the different solvents. Analysis of the effect of temperature on the stability of imidazole-thiosemicarbazides showed that temperature has no effect on the stability of the ITs studied. This observation could allow to fight effectively against the different bacteria and to control their storage conditions and also to establish their expiry dates. The NBO analysis and the study of the absorption spectrum were also carried out in order to show the hyperconjugative interactions and the delocalization of atomic charges. In this case, the stabilizing interactions involve the free pairs of nitrogen atoms N16 and N19 and the antibinding single bond are σ*(C18-S21). Analysis of the theoretical absorption spectrum showed that the absorption band representing cyclohexane is more intense for all the compounds studied. This is because cyclohexane better promotes the stabilization of substituted imidazole-thiosemicarbazides. Moreover, the maximum band corresponds to the electronic transition between the HOMO and the LUMO is due to an electron displacement from the LP (N) orbitals towards the σ*(CS) orbitals.
VL  - 11
IS  - 1
ER  -

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