A quantum chemical DFT/HF study on acidity constants of some benzothiazole and thiazole derivatives

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dc.contributor.authorTay, Funda
dc.contributor.authorDuran, Murat
dc.contributor.authorDemirayak, Şeref
dc.date.accessioned10.07.201910:49:13
dc.date.accessioned2019-07-10T19:56:23Z
dc.date.available10.07.201910:49:13
dc.date.available2019-07-10T19:56:23Z
dc.date.issued2014
dc.departmentİstanbul Medipol Üniversitesi, Eczacılık Fakültesi, Eczacılık Meslek Bilimleri Bölümü, Farmasötik Kimya Ana Bilim Dalı
dc.descriptionWOS: 000330160400004
dc.description.abstractThe acid dissociation (K-a) constants of some 4-and/or 6-substituted-2-aminobenzothiazole compounds have been investigated theoretically. The gas and aqueous phase geometries, thermal and solvation free energies have been calculated with full geometry optimization by using HF (6-31G(d)) and B3LYP (6-31G(d)) methods for 2-aminobenzothiazole, 2-aminothiazole derivatives and their fixed models. From the calculated acidity constants of investigated compounds, it has been detected that the protonation occurs at the the nitrogen atom of the amino group for 2-aminobenzothiazoles and at ring nitrogen atom for 2-aminothiazoles. Acceptable correlations have been observed between theoretically (HF and B3LYP) and experimental pK(a) values of the molecules with regression coefficients (R-2 = 0.98, 0.86) and (R-2 = 0.98, 0.85) for the protonation of benzothiazole and thiazole molecules, respectively. Theoretical calculations also show that basicity of the studied compounds increase in the presence of electron donor substituents.
dc.identifier.citationTay, F., Duran, M. ve Demirayak, Ş. (2014). A quantum chemical DFT/HF study on acidity constants of some benzothiazole and thiazole derivatives. Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 53(1), 102-110.
dc.identifier.endpage110
dc.identifier.issn0376-4699
dc.identifier.issn0019-5103
dc.identifier.issue1
dc.identifier.scopusqualityQ2
dc.identifier.startpage102
dc.identifier.urihttps://hdl.handle.net/20.500.12511/2686
dc.identifier.volume53
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherCouncil of Scientific and Industrial Research
dc.relation.ispartofIndian Journal of Chemistry - Section B Organic and Medicinal Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subject2-Aminobenzothiazole
dc.subject2-Aminothiazole
dc.subjectpK(a) Calculation
dc.subjectTheoretical Calculations
dc.subjectPCM
dc.titleA quantum chemical DFT/HF study on acidity constants of some benzothiazole and thiazole derivatives
dc.typeArticle

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