Volume 13, Issue 3

Development of Mathematical Methods of DFT by Using the Physical Chemistry Parameters of Quinolines C26H23ClN4 and C26H23FN4

Esmkhani, Rahim؛ Hanaforoush, Mounes (University of Kashan, 2022-09-01)

Quinolones are synthetic compounds which are part of the antibiotics family. Quinolines were first obtained in 1834 and isoquinolines were obtained from coal tar in 1885. In this paper, exchange and correlation energies ...
Investigations of Solvent Effect on Electrochemical and Electronically Properties of Some Quinone Drugs: A Computational Study

Fekri, Mohammad Hossein؛ Banimahd Keyvani, Mohammad؛ Razavi Mehr, Maryam؛ Eskandari, Fariba؛ Habibi, Nader (University of Kashan, 2022-09-01)

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 ...