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Type: Artigo de periódico
Title: Substituent effects on H-1 and C-13 NMR chemical shifts in alpha-monosubstituted phenyl acetates by principal component analysis (PCA)
Author: Tasic, L
Rittner, R
Abstract: Principal 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.
Subject: H-1 and C-13 NMR
principal component analysis (PCA)
substituent effects
alpha-monosubstituted phenyl acetates
Country: Holanda
Editor: Elsevier Science Bv
Citation: Journal Of Molecular Structure-theochem. Elsevier Science Bv, v. 723, n. 41699, n. 245, n. 248, 2005.
Rights: fechado
Identifier DOI: 10.1016/j.theochem.2005.02.040
Date Issue: 2005
Appears in Collections:Unicamp - Artigos e Outros Documentos

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