Substituent effects on H-1 and C-13 NMR chemical shifts in alpha-monosubstituted phenyl acetates by principal component analysis (PCA)

dc.creatorTasic, L
dc.creatorRittner, R
dc.date2005
dc.dateMAY 20
dc.date2014-11-14T09:56:37Z
dc.date2015-11-26T17:14:22Z
dc.date2014-11-14T09:56:37Z
dc.date2015-11-26T17:14:22Z
dc.date.accessioned2018-03-29T00:02:42Z
dc.date.available2018-03-29T00:02:42Z
dc.identifierJournal Of Molecular Structure-theochem. Elsevier Science Bv, v. 723, n. 41699, n. 245, n. 248, 2005.
dc.identifier0166-1280
dc.identifierWOS:000229566200035
dc.identifier10.1016/j.theochem.2005.02.040
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/74678
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/74678
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/74678
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1281797
dc.descriptionPrincipal component analysis is applied to α-monosubstituted phenyl acetates (Y-CH2CO2Ph) where the observed chemical shifts for the a-carbon atom, the carbonyl carbon, and the α-hydrogen atoms are correlated with theoretically derived molecular properties. The effects on H-1 and C-13 NMR chemical shifts of 11 α-substituents (F, Cl, Br, I, OMe, OEt, SEt, NMe2, NEt2, Me, and Et) were investigated. A strong grouping of the same heteroatom substituents is observed, showing the chemical shift dependence on the type of substituent. © 2005 Elsevier B.V. All rights reserved.
dc.description723
dc.description41699
dc.description245
dc.description248
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.subjectH-1 and C-13 NMR
dc.subjectprincipal component analysis (PCA)
dc.subjectsubstituent effects
dc.subjectalpha-monosubstituted phenyl acetates
dc.subjectChemometric Analysis
dc.subjectSpectroscopy
dc.titleSubstituent effects on H-1 and C-13 NMR chemical shifts in alpha-monosubstituted phenyl acetates by principal component analysis (PCA)
dc.typeArtículos de revistas


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