DFT Based Quantum Chemical Descriptors of Favipiravir Forms
Hakan Sezgin SAYINER1 , Serap SENTURK
DALGIC2, Fatma KANDEMIRLI*3
1 Infectious Diseases, Medicine Department, Adiyaman
University, Adıyaman, Turkey
2 Atomic and Molecular Physics, Physics Department,
Faculty of Science, Trakya University, Edirne, Turkey
3*Biomedical Engineering Department, Faculty of
Engineering and Architecture, Kastamonu University, Kastamonu, Turkey
Corresponding author; Tel: +(90) 5439721281 e-mail:fkandemirli@yahoo.com
Abstract
This research has focused on the chemical reactivity behavior of
favipiravir forms and transition states of forms. These compounds are
potential drugs for the Ebola virus and have shown its effectiveness for
COVID-19. Geometry optimizations have been conducted by using the DFT
method with the B3LYP/6-311G(d,p) method in the gas phase and 4
different solvent environments. Polarized Continuum Model has been used
to evaluate the solvent effect on chemical stability and its related
properties. Dipole moment, polarizability, and molecular first-order
hyperpolarizability of the favipiravir forms were computed for gas and
solvent phase. Also, thermodynamic properties such as heat capacity,
entropy, and enthalpy of the A3 form of favipiravir at different
temperatures were calculated in the gas phase.