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Type: Artigo de periódico
Title: Principal component analysis of long-range 'W' coupling constants of some cyclic compounds
Author: Constantino, MG
Lacerda, V
da Silva, GVJ
Tasic, L
Rittner, R
Abstract: The long-range ((4)J(HH)) coupling constants of 28 compounds, cyclopentane and cyclohexane derivatives, have been analyzed by means of principal component analysis (PCA). The corresponding dihedral angles (theta1 and theta2) and cos(2)theta (1) cos(2)theta (2), besides the 'W' constants, were utilized as variables in multivariable data analysis. Dihedral (torsion) angles were calculated utilizing three different methods: PC Model, CS Mopac Pro and GAUSSIAN98, to improve data reliability. The measured 4JHH showed a clear tendency of increasing with the variations in torsion angles from approximately 90-180 degrees, as expected. PCA allowed discrimination of the behaviour of various compounds. It was noted that the compounds analyzed exhibit strong clustering due to structural similarities. Particularly interesting results were obtained in the PCA of GAUSSIAN98 data, where seven different clusters of compounds were found. (C) 2001 Elsevier Science B.V. All rights reserved.
Subject: W coupling constants
dihedral angles
principal component analysis
cyclic compounds
Country: Holanda
Editor: Elsevier Science Bv
Citation: Journal Of Molecular Structure. Elsevier Science Bv, v. 597, n. 41699, n. 129, n. 136, 2001.
Rights: fechado
Identifier DOI: 10.1016/S0022-2860(01)00591-9
Date Issue: 2001
Appears in Collections:Unicamp - Artigos e Outros Documentos

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