Computational determination the reactivity of salbutamol and propranolol drugs

Authors : Rebaz OMER, Pelin KOPARIR, Lana AHMED, Metin KOPARIR

Pages : 67-75

Doi:10.33435/tcandtc.768758

View : 22 | Download : 6

Publication Date : 2020-12-15

Article Type : Research Paper

Abstract :Gaussian software programs 09 was utilized to find the reactivity of salbutamol insert ignore into journalissuearticles values(SAL); and propranolol insert ignore into journalissuearticles values(PRO);. Density Functional Theory insert ignore into journalissuearticles values(DFT); and Hartree-Fock insert ignore into journalissuearticles values(HF); were used to determine the energy band gaps. B3LYP/6-31++Ginsert ignore into journalissuearticles values(d,p); lower energy level was chosen as the base set. Geometrical structures with frontier molecular orbitals estimation for both the SAL and PRO. Atomic charge distribution and molecular electrostatic potential evaluation were performed for both drugs. For thermodynamic analysis Ab-initio DFT with HF at 6-31++G base sets were accomplished. The results showed that the PRO is more reactive than SAL.
Keywords : Salbutamol SAL, Proprannolo PRO, Density Functional Theory DFT, Hartree Fock insert ignore into journalissueart