Iranian Journal of Mathematical Chemistry

Iranian Journal of Mathematical Chemistry

Investigations of Solvent Effect on Electrochemical and Electronically Properties of Some Quinone Drugs: A Computational Study

Document Type : Research Paper

Authors
Mohammad Hossein Fekri 1
Mohammad Banimahd Keyvani 2
Maryam Razavi Mehr 1
Fariba Eskandari 2
Nader Habibi 3
1 Department of Chemistry, Faculty of Science, Ayatollah Borujerdi University, Borujerd, Iran
2 Department of Chemistry, Payame Noor University (PNU), P. O. Box, 19395-3697, Tehran, Iran
3 Department of Mathematics, Faculty of Science, Ayatollah Borujerdi University, Borujerd, Iran
10.22052/ijmc.2022.246300.1621
Abstract
Quantum mechanics computations were performed for some quinones drugs using Gaussian 09 and density functional theory at the B3LYP/6-311G* level in liquid and in the phase of gas. The model of the polarized continuum is applied to measure solvation energies. Electrode potentials (E°1/2), hardness index (η), chemical potential (μ), energy gap (Eg), and electrophilicity (ω) of some important quinone derivatives in three solvents with different polarities (MeOH, DMSO, and THF) have been calculated. Consequences show that this approach could be advantageous in our prognosis of the electrode potentials of molecules in various solvents. We have demonstrated the 2, 5-dimethyl-1, 4-benzoquinone is more reactive than the anthraquinone and phenyl-1, 4-benzo quinone. Also, its antioxidant activity is larger than that of the other quinone-based drugs.
Keywords
Gaussian 09
Electrode potential
Energy gap
Chemical potential
Solvent effect
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Iranian Journal of Mathematical Chemistry
Volume 13, Issue 3
Summer 2022
Pages 187-199