TD-DFT Analysis of the Dissymmetry Factor in Camphor

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dc.contributor.authorSousa, Iran da L.
dc.contributor.authorHeerdt, Gabriel
dc.contributor.authorXimenes, Valdecir F. [UNESP]
dc.contributor.authorSouza, Aguinaldo R. de [UNESP]
dc.contributor.authorMorgon, Nelson H.
dc.contributor.institutionUniversidade Estadual de Campinas (UNICAMP)
dc.contributor.institutionUniversidade Federal de Minas Gerais (UFMG)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2020-12-10T17:07:23Z
dc.date.available2020-12-10T17:07:23Z
dc.date.issued2020-03-01
dc.description.abstractThe fact that the dissymmetry factor (g-factor) of camphor is large has been known for decades, and the interpretation of the observed data has also been known for a long time. However, due to the ability of quantum chemical methods to describe chiroptical phenomena more appropriately, additional approaches based on these methods have been successful employed. The g-factor present in S-camphor and L-tryptophan have been investigated by UV-Vis and electronic circular dichroism (ECD) spectroscopies of the n -> pi* electronic transition. Time-dependent density functional theory (TD-DFT) calculations at CAM-B3LYP/6-311++G(3df,2p)//B3LYP/6-311++G(2d,p) level of theory including Grimme's dispersion effects have been performed. The solvent effect was added using solvation model based on density (SMD) approach in solvation environment. The results permit insights into the ground and excited states electronic properties associated with the g-factor. The theoretical spectra showed good similarity with the experimental ones. The theoretical ECD of camphor was found at 282 nm, whereas the experimental shows its maximum at 290 nm. Regarding the maximum value of the molar absorptivity coefficient, the theoretical and experimental values were 16.2 and 30.2 M-1 cm(-1),respectively. The same concordance was obtained for g-factor, as follows: -0.0445 and -0.0886, for experimental and theoretical results, respectively.en
dc.description.affiliationUniv Estadual Campinas, Inst Quim, BR-13083861 Campinas, SP, Brazil
dc.description.affiliationUniv Fed Minas Gerais, Dept Quim, BR-31270901 Belo Horizonte, MG, Brazil
dc.description.affiliationUniv Estadual Paulista, Fac Ciencias, BR-17033360 Bauru, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Fac Ciencias, BR-17033360 Bauru, SP, Brazil
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipINCT. Bio.Nat
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipIdFAPESP: 2016/20549-5
dc.description.sponsorshipIdFAPESP: 2015/22338-9
dc.description.sponsorshipIdFAPESP: 2016/308480-3
dc.description.sponsorshipIdFAPESP: 2016/04963-6
dc.description.sponsorshipIdFAPESP: 2019/12294-5
dc.description.sponsorshipIdINCT. Bio.Nat: 2014/50926-0
dc.description.sponsorshipIdCNPq: 302793/2016-0
dc.description.sponsorshipIdCNPq: 306975/2013-0
dc.description.sponsorshipIdCNPq: 305541/2017-0
dc.description.sponsorshipIdCNPq: 440503/2014-0
dc.format.extent613-618
dc.identifierhttp://dx.doi.org/10.21577/0103-5053.20190226
dc.identifier.citationJournal Of The Brazilian Chemical Society. Sao Paulo: Soc Brasileira Quimica, v. 31, n. 3, p. 613-618, 2020.
dc.identifier.doi10.21577/0103-5053.20190226
dc.identifier.fileS0103-50532020000300613.pdf
dc.identifier.issn0103-5053
dc.identifier.scieloS0103-50532020000300613
dc.identifier.urihttp://hdl.handle.net/11449/195185
dc.identifier.wosWOS:000511995800021
dc.language.isoeng
dc.publisherSoc Brasileira Quimica
dc.relation.ispartofJournal Of The Brazilian Chemical Society
dc.rights.accessRightsAcesso aberto
dc.sourceWeb of Science
dc.subjectS-camphor
dc.subjectL-tryptophan
dc.subjectUV-Vis
dc.subjectECD
dc.subjectg-factor
dc.subjectTD-DFT
dc.titleTD-DFT Analysis of the Dissymmetry Factor in Camphoren
dc.typeArtigo
dcterms.rightsHolderSoc Brasileira Quimica
unesp.author.orcid0000-0002-8349-8179[5]

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