%0 Journal Article
%T Investigations of Solvent Effect on Electrochemical and Electronically Properties of Some Quinone Drugs: A Computational Study
%J Iranian Journal of Mathematical Chemistry
%I University of Kashan
%Z 2228-6489
%A Fekri, Mohammad Hossein
%A Banimahd Keyvani, Mohammad
%A Razavi Mehr, Maryam
%A Eskandari, Fariba
%A Habibi, Nader
%D 2022
%\ 09/01/2022
%V 13
%N 3
%P 187-199
%! Investigations of Solvent Effect on Electrochemical and Electronically Properties of Some Quinone Drugs: A Computational Study
%K Gaussian 09
%K Electrode potential
%K Energy gap
%K Chemical potential
%K Solvent effect
%R 10.22052/ijmc.2022.246300.1621
%X 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.
%U https://ijmc.kashanu.ac.ir/article_112797_7f40a474449adfc28022a517cb09c057.pdf