Molecules of benidipine: experimental and theoretical investigation

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dc.authorid0000-0003-2759-4411
dc.authorwosidkarasakal, ayca/ABA-4762-2020
dc.contributor.authorKarasakal, Ayça
dc.contributor.authorDoğan, G.
dc.contributor.authorGürkan, Yelda Yalçın
dc.date.accessioned2022-05-11T14:30:57Z
dc.date.available2022-05-11T14:30:57Z
dc.date.issued2017
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description3rd International Conference on New Trends in Chemistry -- APR 28-30, 2017 -- Helsinki, FINLAND
dc.description.abstractIn the search for a plausible mechanism for the photocatalytic degradation reaction of BEN, DFT reactivity descriptors were employed to have information about the most susceptible sites for hydroxyl radical attack. Subsequently, the lowest energy status was found out through geometric optimization via Gaussian 09 programme. This study aims to determine the most probable path for the product distribution of transition state complexes and OH radical interaction in gas phase and aqueous media. With the aim to determine the intermediates occurring at the reaction of transition state complexes degradation, geometric optimization of the reactant and transition status complexes were realized through semiempirical AM1 and PM3, ab initio Hartree-Fock HF/3-21G, HF/6-31G* and Density Functional Theory ( DFT) methods. Based on the Quantum mechanical calculation, all probable rate constants of reaction paths were calculated by using Transition State Theory (TST). The impact of water solvent was investigated by using COSMO as the solvation model.
dc.description.sponsorshipResearch Fund of the University of Namik Kemal [NKUBAP.00.24.AR.13.08]
dc.description.sponsorshipThis work was supported by the Research Fund of the University of Namik Kemal (Project no: NKUBAP.00.24.AR.13.08)
dc.identifier.endpage139
dc.identifier.issn0324-1130
dc.identifier.startpage133
dc.identifier.urihttps://hdl.handle.net/20.500.11776/7248
dc.identifier.volume49
dc.identifier.wosWOS:000413538600019
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.institutionauthorKarasakal, Ayça
dc.institutionauthorDoğan, G.
dc.institutionauthorGürkan, Yelda Yalçın
dc.language.isoen
dc.publisherBulgarian Acad Science
dc.relation.ispartofBulgarian Chemical Communications
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectbenidipine
dc.subjectDFT
dc.subjectCOSMO
dc.subjectGaussian 09
dc.subjecthydroxyl radical
dc.subjectTandem Mass-Spectrometry
dc.subjectSpectrophotometric Method
dc.subjectHuman Plasma
dc.subjectDegradation
dc.subjectPharmaceuticals
dc.subjectHydrochloride
dc.subjectDrugs
dc.titleMolecules of benidipine: experimental and theoretical investigation
dc.typeConference Object

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