The frontier molecular orbitals (HOMO and LUMO) of stearic and linoleic acids were simulated using density functional theory (DFT) at the B3LYP/6-31G*basis set level with the use of Spartan ’10 wave function software with a view to comparing their reactivity and stability based on some theoretically calculated parameters. The total energy (absolute values), energy gap between the HOMO and LUMO, EHOMO, total energy and global hardness values of stearic acids were found to be higher than those of linoleic acid while values of ELUMO, dipole moment and global softness calculated were higher for linoleic acid than stearic acid. Results show that linoleic acid would have higher reactivity and lower stability than stearic acid due to its relative softness. Spectroscopic investigation gives similar spectral positions with an additional infra-red vibrational frequency at around 3000 cm-1 for linoleic acid.
| Published in | International Journal of Computational and Theoretical Chemistry (Volume 2, Issue 2) |
| DOI | 10.11648/j.ijctc.20140202.11 |
| Page(s) | 14-19 |
| 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), 2014. Published by Science Publishing Group |
Chemical Reactivity, DFT, Frontier Orbitals, Linoleic Acid, Stability, Stearic Acid
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APA Style
Ituen, E. B., Asuquo, J. E., Ogede, et al. (2014). Computational (DFT) Simulations for Comparative Prediction of Chemical Reactivity and Stability of Linoleic and Stearic Acid Molecules. International Journal of Computational and Theoretical Chemistry, 2(2), 14-19. https://doi.org/10.11648/j.ijctc.20140202.11
ACS Style
Ituen; E. B.; Asuquo; J. E.; Ogede, et al. Computational (DFT) Simulations for Comparative Prediction of Chemical Reactivity and Stability of Linoleic and Stearic Acid Molecules. Int. J. Comput. Theor. Chem. 2014, 2(2), 14-19. doi: 10.11648/j.ijctc.20140202.11
AMA Style
Ituen, E. B., Asuquo, J. E., Ogede, et al. Computational (DFT) Simulations for Comparative Prediction of Chemical Reactivity and Stability of Linoleic and Stearic Acid Molecules. Int J Comput Theor Chem. 2014;2(2):14-19. doi: 10.11648/j.ijctc.20140202.11
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Download@article{10.11648/j.ijctc.20140202.11,
author = {Ituen and E. B. and Asuquo and J. E. and Ogede and O. R.},
title = {Computational (DFT) Simulations for Comparative Prediction of Chemical Reactivity and Stability of Linoleic and Stearic Acid Molecules},
journal = {International Journal of Computational and Theoretical Chemistry},
volume = {2},
number = {2},
pages = {14-19},
doi = {10.11648/j.ijctc.20140202.11},
url = {https://doi.org/10.11648/j.ijctc.20140202.11},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20140202.11},
abstract = {The frontier molecular orbitals (HOMO and LUMO) of stearic and linoleic acids were simulated using density functional theory (DFT) at the B3LYP/6-31G*basis set level with the use of Spartan ’10 wave function software with a view to comparing their reactivity and stability based on some theoretically calculated parameters. The total energy (absolute values), energy gap between the HOMO and LUMO, EHOMO, total energy and global hardness values of stearic acids were found to be higher than those of linoleic acid while values of ELUMO, dipole moment and global softness calculated were higher for linoleic acid than stearic acid. Results show that linoleic acid would have higher reactivity and lower stability than stearic acid due to its relative softness. Spectroscopic investigation gives similar spectral positions with an additional infra-red vibrational frequency at around 3000 cm-1 for linoleic acid.},
year = {2014}
}
TY - JOUR T1 - Computational (DFT) Simulations for Comparative Prediction of Chemical Reactivity and Stability of Linoleic and Stearic Acid Molecules AU - Ituen AU - E. B. AU - Asuquo AU - J. E. AU - Ogede AU - O. R. Y1 - 2014/05/30 PY - 2014 N1 - https://doi.org/10.11648/j.ijctc.20140202.11 DO - 10.11648/j.ijctc.20140202.11 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 - 14 EP - 19 PB - Science Publishing Group SN - 2376-7308 UR - https://doi.org/10.11648/j.ijctc.20140202.11 AB - The frontier molecular orbitals (HOMO and LUMO) of stearic and linoleic acids were simulated using density functional theory (DFT) at the B3LYP/6-31G*basis set level with the use of Spartan ’10 wave function software with a view to comparing their reactivity and stability based on some theoretically calculated parameters. The total energy (absolute values), energy gap between the HOMO and LUMO, EHOMO, total energy and global hardness values of stearic acids were found to be higher than those of linoleic acid while values of ELUMO, dipole moment and global softness calculated were higher for linoleic acid than stearic acid. Results show that linoleic acid would have higher reactivity and lower stability than stearic acid due to its relative softness. Spectroscopic investigation gives similar spectral positions with an additional infra-red vibrational frequency at around 3000 cm-1 for linoleic acid. VL - 2 IS - 2 ER -
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