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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
American Journal of Physical Chemistry
Volume 8, Issue 2, June 2019, Pages: 41-49
Received: Apr. 25, 2019; Accepted: Jun. 24, 2019; Published: Sep. 25, 2019
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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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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.
Density Functional Theory, HOMO-LUMO Energy Band Gap, 1H, 13C NMR Spectra, Chemical Potential, Electrophilicity
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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, American Journal of Physical Chemistry. Vol. 8, No. 2, 2019, pp. 41-49. doi: 10.11648/j.ajpc.20190802.12
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