Gaussian software programs 09 was utilized to find the reactivity of salbutamol (SAL) and propranolol (PRO). Density Functional Theory (DFT) and Hartree-Fock (HF) were used to determine the energy band gaps. B3LYP/6-31++G(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.
Salbutamol (SAL) Proprannolo (PRO) Density Functional Theory (DFT) Hartree-Fock (HF) Frontier molecular orbitals
Birincil Dil | İngilizce |
---|---|
Konular | Kimya Mühendisliği |
Bölüm | Research Article |
Yazarlar | |
Yayımlanma Tarihi | 15 Aralık 2020 |
Gönderilme Tarihi | 13 Temmuz 2020 |
Yayımlandığı Sayı | Yıl 2020 Cilt: 4 Sayı: 2 |
Journal Full Title: Turkish Computational and Theoretical Chemistry
Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)