Computational and experimental study on 7-epicandicandiol isolated from sideritis niveotomentosa huber - Morathii

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dc.contributor.authorYıldız, Cem Burak
dc.contributor.authorSağır, Züleyha Özer
dc.contributor.authorKılıç, Turgut
dc.contributor.authorAzizoğlu, Akın
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T08:22:39Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T08:22:39Z
dc.date.issued2014
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstract7-epicandicandiol is an ent-kaurane diterpenoid isolated from Sideritis niveotomentosa Huber - Morathii. The molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) 1H- and 13C-NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock and Density Functional Theory methods with the 6-31G(d) basis set, and compared with the experimental data. A detailed interpretations of the infrared and NMR spectra of 7-epicandicandiol are also reported. The results of the calculations were applied to unscaled theoretical wavenumbers of the title compound, which show good agreement with observed spectra.
dc.identifier.endpage32en_US
dc.identifier.issn1224-7154
dc.identifier.issue2en_US
dc.identifier.scopusqualityQ4
dc.identifier.startpage17en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12451/2614
dc.identifier.volume59en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherUniversitatea Babes-Bolyai, Catedra de Filosofie Sistematica
dc.relation.ispartofStudia Universitatis Babes-Bolyai Chemia
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAb-Initio
dc.subjectDFT
dc.subjectIR Spectrum
dc.subjectPlants
dc.subjectTerpenes
dc.titleComputational and experimental study on 7-epicandicandiol isolated from sideritis niveotomentosa huber - Morathii
dc.typeArticle

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