An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii

Boka Robert N’Guessan; Akpa Eugène Essoh; Diakaridja Nikiéma; Koua Oi Koua; Zéphirin Mouloungui; El Hadji Sawaliho Bamba

doi:doi:10.11648/j.ijctc.20231101.12

Research Article |

An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii

Boka Robert N’Guessan, Akpa Eugène Essoh, Diakaridja Nikiéma, Koua Oi Koua, Zéphirin Mouloungui, El Hadji Sawaliho Bamba

Published in International Journal of Computational and Theoretical Chemistry (Volume 11, Issue 1)

Received: 21 September 2023 Accepted: 13 October 2023 Published: 30 October 2023

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Abstract

This research focuses on the photochemical activities of Ricinodendron heudeulotii (AKPI) oil, a fatty acid. In general, the latter, a bioactive organic compound, is employed to fight the atherosclerosis, the hypertension, the obesity, or the cancer. Ricinodendron heudeulotii oil contains mainly α-eleostearic acid C18:3c,t,t. This is characterized by its absorbance in ultraviolet or fluorescent light. It can isomerize into β-eleostearic acid C18:3t,t,t and catalpic acid C18:3t,t,c upon exposure to sunlight. The second compound is non-existent in those of certain plants containing the other two. In AKPI oil, it is in the minority. This work aims to explain the basis of its low proportion. The resources of theoretical chemistry were employed. The HF and DFT computations were carried out with the Gaussian09 software. DFT was combined with the B3LYP functional and the 6-311G, 6-311G (d, p), 6-311++G (d, p) basis sets to generate the geometries and calculate the isomer energies. The transition states were determined at the DFT level linked to the same functional and 6–311++G(d, p) base sets. They were carried out according to QST2 protocols. In addition, the low proportion of catalpic acid C18:3t,t,c was explained. It was founded on the recurring instability of α-eleostearic acid C18:3c,t,t compared to β-eleostearic acid C18:3t,t,t. Furthermore, the kinetic process of the first compound’s conversion to the second was established.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 11, Issue 1)
DOI	10.11648/j.ijctc.20231101.12
Page(s)	19-25
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

Ricinodendron Heudeulotii Kernel (AKPI), Linoleic Fatty Acid, Photoisomerization, Quantum Calculations

References

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Boka Robert N’Guessan, Akpa Eugène Essoh, Diakaridja Nikiéma, Koua Oi Koua, Zéphirin Mouloungui, et al. (2023). An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii. International Journal of Computational and Theoretical Chemistry, 11(1), 19-25. https://doi.org/10.11648/j.ijctc.20231101.12

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ACS Style

Boka Robert N’Guessan; Akpa Eugène Essoh; Diakaridja Nikiéma; Koua Oi Koua; Zéphirin Mouloungui, et al. An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii. Int. J. Comput. Theor. Chem. 2023, 11(1), 19-25. doi: 10.11648/j.ijctc.20231101.12

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AMA Style

Boka Robert N’Guessan, Akpa Eugène Essoh, Diakaridja Nikiéma, Koua Oi Koua, Zéphirin Mouloungui, et al. An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii. Int J Comput Theor Chem. 2023;11(1):19-25. doi: 10.11648/j.ijctc.20231101.12

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@article{10.11648/j.ijctc.20231101.12,
  author = {Boka Robert N’Guessan and Akpa Eugène Essoh and Diakaridja Nikiéma and Koua Oi Koua and Zéphirin Mouloungui and El Hadji Sawaliho Bamba},
  title = {An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {11},
  number = {1},
  pages = {19-25},
  doi = {10.11648/j.ijctc.20231101.12},
  url = {https://doi.org/10.11648/j.ijctc.20231101.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20231101.12},
  abstract = {This research focuses on the photochemical activities of Ricinodendron heudeulotii (AKPI) oil, a fatty acid. In general, the latter, a bioactive organic compound, is employed to fight the atherosclerosis, the hypertension, the obesity, or the cancer. Ricinodendron heudeulotii oil contains mainly α-eleostearic acid C18:3c,t,t. This is characterized by its absorbance in ultraviolet or fluorescent light. It can isomerize into β-eleostearic acid C18:3t,t,t and catalpic acid C18:3t,t,c upon exposure to sunlight. The second compound is non-existent in those of certain plants containing the other two. In AKPI oil, it is in the minority. This work aims to explain the basis of its low proportion. The resources of theoretical chemistry were employed. The HF and DFT computations were carried out with the Gaussian09 software. DFT was combined with the B3LYP functional and the 6-311G, 6-311G (d, p), 6-311++G (d, p) basis sets to generate the geometries and calculate the isomer energies. The transition states were determined at the DFT level linked to the same functional and 6–311++G(d, p) base sets. They were carried out according to QST2 protocols. In addition, the low proportion of catalpic acid C18:3t,t,c was explained. It was founded on the recurring instability of α-eleostearic acid C18:3c,t,t compared to β-eleostearic acid C18:3t,t,t. Furthermore, the kinetic process of the first compound’s conversion to the second was established.
},
 year = {2023}
}

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TY - JOUR
T1 - An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii
AU - Boka Robert N’Guessan
AU - Akpa Eugène Essoh
AU - Diakaridja Nikiéma
AU - Koua Oi Koua
AU - Zéphirin Mouloungui
AU - El Hadji Sawaliho Bamba
Y1 - 2023/10/30
PY - 2023
N1 - https://doi.org/10.11648/j.ijctc.20231101.12
DO - 10.11648/j.ijctc.20231101.12
T2 - International Journal of Computational and Theoretical Chemistry
JF - International Journal of Computational and Theoretical Chemistry
JO - International Journal of Computational and Theoretical Chemistry
SP - 19
EP - 25
PB - Science Publishing Group
SN - 2376-7308
UR - https://doi.org/10.11648/j.ijctc.20231101.12
AB - This research focuses on the photochemical activities of Ricinodendron heudeulotii (AKPI) oil, a fatty acid. In general, the latter, a bioactive organic compound, is employed to fight the atherosclerosis, the hypertension, the obesity, or the cancer. Ricinodendron heudeulotii oil contains mainly α-eleostearic acid C18:3c,t,t. This is characterized by its absorbance in ultraviolet or fluorescent light. It can isomerize into β-eleostearic acid C18:3t,t,t and catalpic acid C18:3t,t,c upon exposure to sunlight. The second compound is non-existent in those of certain plants containing the other two. In AKPI oil, it is in the minority. This work aims to explain the basis of its low proportion. The resources of theoretical chemistry were employed. The HF and DFT computations were carried out with the Gaussian09 software. DFT was combined with the B3LYP functional and the 6-311G, 6-311G (d, p), 6-311++G (d, p) basis sets to generate the geometries and calculate the isomer energies. The transition states were determined at the DFT level linked to the same functional and 6–311++G(d, p) base sets. They were carried out according to QST2 protocols. In addition, the low proportion of catalpic acid C18:3t,t,c was explained. It was founded on the recurring instability of α-eleostearic acid C18:3c,t,t compared to β-eleostearic acid C18:3t,t,t. Furthermore, the kinetic process of the first compound’s conversion to the second was established.

VL - 11
IS - 1
ER -

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Author Information

Boka Robert N’Guessan

Laboratory of Constitution and Reaction of Matter, Unity of Formation and Research Science of Structure Matter and Technology, University Félix Houphouet-Boigny, Abidjan, Côte d’Ivoire
Akpa Eugène Essoh

Laboratory of Constitution and Reaction of Matter, Unity of Formation and Research Science of Structure Matter and Technology, University Félix Houphouet-Boigny, Abidjan, Côte d’Ivoire
Diakaridja Nikiéma

Laboratory of Constitution and Reaction of Matter, Unity of Formation and Research Science of Structure Matter and Technology, University Félix Houphouet-Boigny, Abidjan, Côte d’Ivoire
Koua Oi Koua

Laboratory of Constitution and Reaction of Matter, Unity of Formation and Research Science of Structure Matter and Technology, University Félix Houphouet-Boigny, Abidjan, Côte d’Ivoire
Zéphirin Mouloungui

Laboratory of Agro-Industrial Chemistry, National Polytechnic Institute-National Higher School of Engineers in Chemical and Technological Arts, Toulouse, France
El Hadji Sawaliho Bamba

Laboratory of Constitution and Reaction of Matter, Unity of Formation and Research Science of Structure Matter and Technology, University Félix Houphouet-Boigny, Abidjan, Côte d’Ivoire

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APA Style

Boka Robert N’Guessan, Akpa Eugène Essoh, Diakaridja Nikiéma, Koua Oi Koua, Zéphirin Mouloungui, et al. (2023). An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii. International Journal of Computational and Theoretical Chemistry, 11(1), 19-25. https://doi.org/10.11648/j.ijctc.20231101.12

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ACS Style

Boka Robert N’Guessan; Akpa Eugène Essoh; Diakaridja Nikiéma; Koua Oi Koua; Zéphirin Mouloungui, et al. An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii. Int. J. Comput. Theor. Chem. 2023, 11(1), 19-25. doi: 10.11648/j.ijctc.20231101.12

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AMA Style

Boka Robert N’Guessan, Akpa Eugène Essoh, Diakaridja Nikiéma, Koua Oi Koua, Zéphirin Mouloungui, et al. An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii. Int J Comput Theor Chem. 2023;11(1):19-25. doi: 10.11648/j.ijctc.20231101.12

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@article{10.11648/j.ijctc.20231101.12,
  author = {Boka Robert N’Guessan and Akpa Eugène Essoh and Diakaridja Nikiéma and Koua Oi Koua and Zéphirin Mouloungui and El Hadji Sawaliho Bamba},
  title = {An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {11},
  number = {1},
  pages = {19-25},
  doi = {10.11648/j.ijctc.20231101.12},
  url = {https://doi.org/10.11648/j.ijctc.20231101.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20231101.12},
  abstract = {This research focuses on the photochemical activities of Ricinodendron heudeulotii (AKPI) oil, a fatty acid. In general, the latter, a bioactive organic compound, is employed to fight the atherosclerosis, the hypertension, the obesity, or the cancer. Ricinodendron heudeulotii oil contains mainly α-eleostearic acid C18:3c,t,t. This is characterized by its absorbance in ultraviolet or fluorescent light. It can isomerize into β-eleostearic acid C18:3t,t,t and catalpic acid C18:3t,t,c upon exposure to sunlight. The second compound is non-existent in those of certain plants containing the other two. In AKPI oil, it is in the minority. This work aims to explain the basis of its low proportion. The resources of theoretical chemistry were employed. The HF and DFT computations were carried out with the Gaussian09 software. DFT was combined with the B3LYP functional and the 6-311G, 6-311G (d, p), 6-311++G (d, p) basis sets to generate the geometries and calculate the isomer energies. The transition states were determined at the DFT level linked to the same functional and 6–311++G(d, p) base sets. They were carried out according to QST2 protocols. In addition, the low proportion of catalpic acid C18:3t,t,c was explained. It was founded on the recurring instability of α-eleostearic acid C18:3c,t,t compared to β-eleostearic acid C18:3t,t,t. Furthermore, the kinetic process of the first compound’s conversion to the second was established.
},
 year = {2023}
}

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VL - 11
IS - 1
ER -

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