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Type: Artigo de periódico
Title: Principal component analysis in studies of substituent-induced carbon-13 chemical shifts of halogenated aliphatic compounds
Author: Tasic, L
Rittner, R
Abstract: Chemometric 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.
Subject: C-13 NMR chemical shifts
aliphatic compounds
alpha-halogen derivatives
principal component analysis
Country: Holanda
Editor: Elsevier Science Bv
Citation: Journal Of Molecular Structure-theochem. Elsevier Science Bv, v. 681, n. 41699, n. 47, n. 49, 2004.
Rights: fechado
Identifier DOI: 10.1016/j.theochem.2004.03.008
Date Issue: 2004
Appears in Collections:Unicamp - Artigos e Outros Documentos

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