The electronic and spectroscopic investigation of ( ± )- Dasycarpidone

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dc.contributor.authorSerdaroglu, Goncagul
dc.contributor.authorUludag, Nesimi
dc.date.accessioned2024-10-26T18:05:44Z
dc.date.available2024-10-26T18:05:44Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstract(+/-)-Dasycarpidone ((1R,5S)-12-ethyl-2-methyl-1,2,3,4,5,7-hexahydro-6H-1,5-methanoazocino[4,3-b]indol-6one) was investigated by using the quantum chemical calculations. All DFT-based analyses were performed by B3LYP, B3LYP-GD3BJ, and M06HF functionals. In addition to the structural and spectroscopic verification of the compound, the solvent effect on the electronic and physical properties was investigated in CHCl3 phase. HOMO& LUMO plots were visualized to represent the reactive site of the compound. NBO results revealed that the resonance interactions (n ->pi*) are a great role contributed to the lowering of the stabilization energy. 2009 Elsevier Ltd. All rights reserved.
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) [112T503]; Sivas Cumhuriyet University scientific research projects department [CUBAP: EGT-090]
dc.description.sponsorshipThe authors are grateful to the Scientific and Technological Research Council of Turkey (TUBITAK Project No. 112T503) for financial support and the Sivas Cumhuriyet University scientific research projects department (Project No: CUBAP: EGT-090). All calculations have been carried out at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).
dc.identifier.doi10.1016/j.vibspec.2020.103156
dc.identifier.issn0924-2031
dc.identifier.issn1873-3697
dc.identifier.scopus2-s2.0-85094325662
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1016/j.vibspec.2020.103156
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29164
dc.identifier.volume111
dc.identifier.wosWOS:000599675300008
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofVibrational Spectroscopy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject(+/-)-Dasycarpidone
dc.subjectIR
dc.subjectNMR
dc.subjectIntramolecular Interactions
dc.subjectChemical Reactivity
dc.titleThe electronic and spectroscopic investigation of ( ± )- Dasycarpidone
dc.typeArticle

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