Computational determination the reactivity of salbutamol and propranolol drugs

Basit Öğe Kaydı
dc.contributor.authorOmar, Rebaz A.
dc.contributor.authorKoparir, Pelin
dc.contributor.authorAhmed, Lana O.
dc.contributor.authorKoparir, Matin
dc.date.accessioned2026-08-12T16:15:28Z
dc.date.issued2020
dc.departmentFırat Üniversitesi
dc.description.abstractGaussian 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. © 2020. All Rights Reserved.
dc.identifier.doi10.33435/tcandtc.768758
dc.identifier.endpage75
dc.identifier.issn2587-1722
dc.identifier.issue2
dc.identifier.scopus2-s2.0-85103093294
dc.identifier.scopusqualityQ3
dc.identifier.startpage67
dc.identifier.urihttps://doi.org/10.33435/tcandtc.768758
dc.identifier.urihttps://hdl.handle.net/11508/43720
dc.identifier.volume4
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherDergiPark
dc.relation.ispartofTurkish Computational and Theoretical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_Scopus_20260511
dc.subjectDensity Functional Theory (DFT); Frontier molecular orbitals; Hartree-Fock (HF); Propranolol (PRO); Salbutamol (SAL)
dc.titleComputational determination the reactivity of salbutamol and propranolol drugs
dc.typeArticle

Dosyalar

Koleksiyon

Scopus İndeksli Yayınlar Koleksiyonu