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Type: Artigo de periódico
Title: Principal component analysis in studies of substituent-induced chemical shifts of 1,4-disubstituted benzenes
Author: Canto, EL
Tasic, L
Bruns, RE
Rittner, R
Abstract: Chemometric analyses of 1,4-disubstituted benzene aromatic carbon atom NMR chemical shifts, bearing 14 substituents (X) within a complete series involving the same substituents as fixed groups (Y), are reported. The substituent effects of (i) strong electron donors (NMe2, NH2 and OMe), (ii) halogens (F, Cl and Sr), (iii) electron accepters (CFB, CN and NO2), (iv) accepters of the carbonyl type [C(O)OEt, C(O)Me and CHO] and (v) neutral groups (H and Me) were studied using principal component analysis (PCA). The charge alterations (Deltaq) induced by introducing a substituent X at C-l were also analyzed by the means of PCA of data obtained from theoretical calculations (AM1 method). The correlations among the substituent chemical shifts (SCS) and among the charge alterations (Deltaq) and the dependence of SCS on charge alterations were analyzed by regression analyses applied to the scores of the first principal components (PC1) obtained in the PCA of the SCS and Deltaq values. Copyright (C) 2001 John Wiley & Sons, Ltd.
Subject: NMR
C-13 NMR
principal component analysis
1,4-disubstituted benzenes
charge densities
substituent effects
Country: EUA
Editor: Wiley-blackwell
Citation: Magnetic Resonance In Chemistry. Wiley-blackwell, v. 39, n. 6, n. 316, n. 322, 2001.
Rights: fechado
Identifier DOI: 10.1002/mrc.849
Date Issue: 2001
Appears in Collections:Unicamp - Artigos e Outros Documentos

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