Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and  2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes

Olawale Folorunso Akinyele; Timothy Isioma Odiaka; Isiah Ajibade Adejoro

doi:doi:10.11648/j.ajpc.20190802.12

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Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes

Olawale Folorunso Akinyele, Timothy Isioma Odiaka, Isiah Ajibade Adejoro

Published in American Journal of Physical Chemistry (Volume 8, Issue 2)

Received: 25 April 2019 Accepted: 24 June 2019 Published: 25 September 2019

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Abstract

We report a molecular simulation of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-methoxycyclohexa-1,3-diene irontricarbonyl complexes. In this work we employed the Density Functional Theory (DFT) in our calculations to predict the dipole moment, spectra, HOMO-LUMO energies, and chemical reactivity parameters including chemical potential, global chemical hardness, electrophilicity index and polarizability revealing that the complexes are highly reactive. The calculated values were compared with the available experimental values for these compounds as a means of validation. A very good agreement has been obtained between B3LYP theoretical results and the experimental results. We also calculated the excitation wavelength with time-dependent density functional theory and observed a mixture of singlet-singlet and singlet to triplet excitation energies.

Published in	American Journal of Physical Chemistry (Volume 8, Issue 2)
DOI	10.11648/j.ajpc.20190802.12
Page(s)	41-49
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

Density Functional Theory, HOMO-LUMO Energy Band Gap, ¹H, ¹³C NMR Spectra, Chemical Potential, Electrophilicity

References

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Olawale Folorunso Akinyele, Timothy Isioma Odiaka, Isiah Ajibade Adejoro. (2019). Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes. American Journal of Physical Chemistry, 8(2), 41-49. https://doi.org/10.11648/j.ajpc.20190802.12

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Olawale Folorunso Akinyele; Timothy Isioma Odiaka; Isiah Ajibade Adejoro. Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes. Am. J. Phys. Chem. 2019, 8(2), 41-49. doi: 10.11648/j.ajpc.20190802.12

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Olawale Folorunso Akinyele, Timothy Isioma Odiaka, Isiah Ajibade Adejoro. Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes. Am J Phys Chem. 2019;8(2):41-49. doi: 10.11648/j.ajpc.20190802.12

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@article{10.11648/j.ajpc.20190802.12,
  author = {Olawale Folorunso Akinyele and Timothy Isioma Odiaka and Isiah Ajibade Adejoro},
  title = {Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and  2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes},
  journal = {American Journal of Physical Chemistry},
  volume = {8},
  number = {2},
  pages = {41-49},
  doi = {10.11648/j.ajpc.20190802.12},
  url = {https://doi.org/10.11648/j.ajpc.20190802.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpc.20190802.12},
  abstract = {We report a molecular simulation of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-methoxycyclohexa-1,3-diene irontricarbonyl complexes. In this work we employed the Density Functional Theory (DFT) in our calculations to predict the dipole moment, spectra, HOMO-LUMO energies, and chemical reactivity parameters including chemical potential, global chemical hardness, electrophilicity index and polarizability revealing that the complexes are highly reactive. The calculated values were compared with the available experimental values for these compounds as a means of validation. A very good agreement has been obtained between B3LYP theoretical results and the experimental results. We also calculated the excitation wavelength with time-dependent density functional theory and observed a mixture of singlet-singlet and singlet to triplet excitation energies.},
 year = {2019}
}

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TY  - JOUR
T1  - Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and  2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes
AU  - Olawale Folorunso Akinyele
AU  - Timothy Isioma Odiaka
AU  - Isiah Ajibade Adejoro
Y1  - 2019/09/25
PY  - 2019
N1  - https://doi.org/10.11648/j.ajpc.20190802.12
DO  - 10.11648/j.ajpc.20190802.12
T2  - American Journal of Physical Chemistry
JF  - American Journal of Physical Chemistry
JO  - American Journal of Physical Chemistry
SP  - 41
EP  - 49
PB  - Science Publishing Group
SN  - 2327-2449
UR  - https://doi.org/10.11648/j.ajpc.20190802.12
AB  - We report a molecular simulation of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-methoxycyclohexa-1,3-diene irontricarbonyl complexes. In this work we employed the Density Functional Theory (DFT) in our calculations to predict the dipole moment, spectra, HOMO-LUMO energies, and chemical reactivity parameters including chemical potential, global chemical hardness, electrophilicity index and polarizability revealing that the complexes are highly reactive. The calculated values were compared with the available experimental values for these compounds as a means of validation. A very good agreement has been obtained between B3LYP theoretical results and the experimental results. We also calculated the excitation wavelength with time-dependent density functional theory and observed a mixture of singlet-singlet and singlet to triplet excitation energies.
VL  - 8
IS  - 2
ER  -

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Author Information

Olawale Folorunso Akinyele

Department of Chemistry, Obafemi Awolowo University, Ile-Ife, Nigeria
Timothy Isioma Odiaka

Department of Chemistry, University of Ibadan, Ibadan, Nigeria
Isiah Ajibade Adejoro

Department of Chemistry, University of Ibadan, Ibadan, Nigeria

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Olawale Folorunso Akinyele, Timothy Isioma Odiaka, Isiah Ajibade Adejoro. (2019). Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes. American Journal of Physical Chemistry, 8(2), 41-49. https://doi.org/10.11648/j.ajpc.20190802.12

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ACS Style

Olawale Folorunso Akinyele; Timothy Isioma Odiaka; Isiah Ajibade Adejoro. Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes. Am. J. Phys. Chem. 2019, 8(2), 41-49. doi: 10.11648/j.ajpc.20190802.12

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AMA Style

Olawale Folorunso Akinyele, Timothy Isioma Odiaka, Isiah Ajibade Adejoro. Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes. Am J Phys Chem. 2019;8(2):41-49. doi: 10.11648/j.ajpc.20190802.12

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@article{10.11648/j.ajpc.20190802.12,
  author = {Olawale Folorunso Akinyele and Timothy Isioma Odiaka and Isiah Ajibade Adejoro},
  title = {Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and  2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes},
  journal = {American Journal of Physical Chemistry},
  volume = {8},
  number = {2},
  pages = {41-49},
  doi = {10.11648/j.ajpc.20190802.12},
  url = {https://doi.org/10.11648/j.ajpc.20190802.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpc.20190802.12},
  abstract = {We report a molecular simulation of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-methoxycyclohexa-1,3-diene irontricarbonyl complexes. In this work we employed the Density Functional Theory (DFT) in our calculations to predict the dipole moment, spectra, HOMO-LUMO energies, and chemical reactivity parameters including chemical potential, global chemical hardness, electrophilicity index and polarizability revealing that the complexes are highly reactive. The calculated values were compared with the available experimental values for these compounds as a means of validation. A very good agreement has been obtained between B3LYP theoretical results and the experimental results. We also calculated the excitation wavelength with time-dependent density functional theory and observed a mixture of singlet-singlet and singlet to triplet excitation energies.},
 year = {2019}
}

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TY  - JOUR
T1  - Structural and DFT Studies on Molecular Structure of Pyridino-1-4-η-cyclohexa-1,3-diene and  2-Methoxycyclohexa-1,3-diene Irontricarbonyl Complexes
AU  - Olawale Folorunso Akinyele
AU  - Timothy Isioma Odiaka
AU  - Isiah Ajibade Adejoro
Y1  - 2019/09/25
PY  - 2019
N1  - https://doi.org/10.11648/j.ajpc.20190802.12
DO  - 10.11648/j.ajpc.20190802.12
T2  - American Journal of Physical Chemistry
JF  - American Journal of Physical Chemistry
JO  - American Journal of Physical Chemistry
SP  - 41
EP  - 49
PB  - Science Publishing Group
SN  - 2327-2449
UR  - https://doi.org/10.11648/j.ajpc.20190802.12
AB  - We report a molecular simulation of Pyridino-1-4-η-cyclohexa-1,3-diene and 2-methoxycyclohexa-1,3-diene irontricarbonyl complexes. In this work we employed the Density Functional Theory (DFT) in our calculations to predict the dipole moment, spectra, HOMO-LUMO energies, and chemical reactivity parameters including chemical potential, global chemical hardness, electrophilicity index and polarizability revealing that the complexes are highly reactive. The calculated values were compared with the available experimental values for these compounds as a means of validation. A very good agreement has been obtained between B3LYP theoretical results and the experimental results. We also calculated the excitation wavelength with time-dependent density functional theory and observed a mixture of singlet-singlet and singlet to triplet excitation energies.
VL  - 8
IS  - 2
ER  -

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