Principal component analysis in studies of substituent-induced carbon-13 chemical shifts of halogenated aliphatic compounds

dc.creatorTasic, L
dc.creatorRittner, R
dc.date2004
dc.date46204
dc.date2014-11-15T00:05:30Z
dc.date2015-11-26T16:09:05Z
dc.date2014-11-15T00:05:30Z
dc.date2015-11-26T16:09:05Z
dc.date.accessioned2018-03-28T22:57:40Z
dc.date.available2018-03-28T22:57:40Z
dc.identifierJournal Of Molecular Structure-theochem. Elsevier Science Bv, v. 681, n. 41699, n. 47, n. 49, 2004.
dc.identifier0166-1280
dc.identifierWOS:000223364600007
dc.identifier10.1016/j.theochem.2004.03.008
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/70298
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/70298
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/70298
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1266528
dc.descriptionChemometric analysis of carbon-13 NMR chemical shifts of 13 classes of aliphatic organic compounds bearing halogens are reported. The effects of F, Cl, Br, and I were explored using principal component analysis (PCA) starting from a matrix formed from experimental (NMR) data and theoretically obtained physical-chemical properties (Gaussian 98). The PCA results, applying three principal components and three variables for data description, divided the alpha-substituent effects on the carbon-13 chemical shifts of the compounds analyzed into four-classes. These directly depend on heteroatom type (halogen). The four-class separation occurred as a consequence of partial charge alterations of the alpha-carbon atom (PC1) and its molecular orbital coefficients (PC2). (C) 2004 Elsevier B.V. All rights reserved.
dc.description681
dc.description41699
dc.description47
dc.description49
dc.languageen
dc.publisherElsevier Science Bv
dc.publisherAmsterdam
dc.publisherHolanda
dc.relationJournal Of Molecular Structure-theochem
dc.relationTheochem-J. Mol. Struct.
dc.rightsfechado
dc.rightshttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.sourceWeb of Science
dc.subjectC-13 NMR chemical shifts
dc.subjectaliphatic compounds
dc.subjectalpha-halogen derivatives
dc.subjectprincipal component analysis
dc.subjectH-1
dc.titlePrincipal component analysis in studies of substituent-induced carbon-13 chemical shifts of halogenated aliphatic compounds
dc.typeArtículos de revistas


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