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dc.creatorVitnik, Željko
dc.creatorPopović-Đorđević, Jelena B.
dc.creatorVitnik, Vesna
dc.date.accessioned2019-01-30T17:55:53Z
dc.date.available2019-01-30T17:55:53Z
dc.date.issued2017
dc.identifier.issn0022-2860
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2221
dc.description.abstractThe establishment of the most stable structures of 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trione, potential anticancer and antimicrobial drug has been investigated in this work. A detailed interpretation of experimental and calculated IR, UV and NMR spectra were reported. The equilibrium geometry, harmonic vibrational frequencies and electronic properties have been investigated with Density Functional Theory using B3LYP/6-311++G(d,p) method. The scaled theoretical wavenumber showed very good agreement with the experimental values. The charge transfer in the molecule was confirmed with NBO analysis. Ultraviolet-visible spectrum was calculated using TD-DFT method and compared with experimental spectrum. The calculated energy and oscillator strength well reproduce the experimental data. The molecular electrostatic potential surface map portrays potential binding sites of the title molecule.en
dc.publisherElsevier
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172032/RS//
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171017/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Structure
dc.subject2-(Phenylmethyl)-2-azaspiro[5.11]en
dc.subjectheptadecane-1,3,7-trioneen
dc.subjectVibrational spectraen
dc.subjectNMR spectraen
dc.subjectNBO analysisen
dc.subjectMEPen
dc.titleStructural and vibrational analyses of new potential anticancer drug 2-(phenylmethyl)-2-azaspiro[5.11]heptadecane-1,3,7-trioneen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractВитник, Жељко; Витник, Весна; Поповић-Ђорђевић, Јелена Б.;
dc.citation.volume1137
dc.citation.spage97
dc.citation.epage108
dc.citation.other1137: 97-108
dc.citation.rankM22
dc.description.otherThe peer-reviewed version: [http://cer.ihtm.bg.ac.rs/handle/123456789/3036]
dc.identifier.doi10.1016/j.molstruc.2017.02.012
dc.identifier.rcubConv_3707
dc.identifier.scopus2-s2.0-85012122688
dc.identifier.wos000398870900011
dc.type.versionpublishedVersion


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