Show simple item record

dc.creatorDimitrić Marković, Jasmina M.
dc.creatorMarkovic, Zoran S.
dc.creatorKrstić, Jugoslav
dc.creatorMilenkovic, Dejan
dc.creatorLucic, Bono
dc.creatorAmic, Dragan
dc.date.accessioned2019-01-30T17:37:05Z
dc.date.available2019-01-30T17:37:05Z
dc.date.issued2013
dc.identifier.issn0924-2031
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1315
dc.description.abstractDensity functional theory calculations, with M05-2X functional and 6-311++G(d,p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure and spectroscopic characteristics of morin, a bioflavonoid molecule known for its antiproliferative, antitumor, and anti-inflammatory effects. Detailed vibrational spectral analysis and the assignments of the bands, done on the best-fit basis comparison of the experimentally obtained and theoretically calculated IR and Raman spectra, match quite well indicating DFT calculations as very accurate source of normal mode assignments. The assignment of the most prominent normal modes of morin is qualitatively verified through comparative spectral analysis with quercetin, a structurally isomeric molecule of morin which differs only by the substitution pattern of the B ring. Performed comparative analysis reflects quite accurately all the structural differences between the investigated molecules additionally proving the applied theoretical method.en
dc.publisherElsevier Science Bv, Amsterdam
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172015/RS//
dc.rightsrestrictedAccess
dc.sourceVibrational Spectroscopy
dc.subjectMorinen
dc.subjectQuercetinen
dc.subjectIR and Raman spectraen
dc.subjectComparative analysisen
dc.subjectM05-2X-6-311++G(d,p)en
dc.titleInterpretation of the IR and Raman spectra of morin by density functional theory and comparative analysisen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractAмиц, Драган; Димитрић Марковић, Јасмина М.; Марковиц, Зоран С.; Крстић, Југослав; Миленковиц, Дејан; Луциц, Боно;
dc.citation.volume64
dc.citation.spage1
dc.citation.epage9
dc.citation.other64: 1-9
dc.citation.rankM22
dc.identifier.doi10.1016/j.vibspec.2012.10.006
dc.identifier.rcubConv_2912
dc.identifier.scopus2-s2.0-84880481726
dc.identifier.wos000313848600001
dc.type.versionpublishedVersion


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record