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Type: Artigo de periódico
Title: Core electron binding energy (CEBE) shifts as descriptors in structure activity relationship (SAR) analysis of cytotoxicities of a series of simple phenols
Author: Costa, MCA
Gaudio, AC
Takahata, Y
Abstract: Core electron binding energy shifts (DeltaCEBE's) of carbon atoms calculated with the semi empirical HAM/3 method were shown to serve as a useful descriptor for SAR analysis of cytotoxicities of a series of simple phenols. Using three selected DeltaCEBE's of carbon atoms in the phenyl ring of the compounds, the compounds were well separated by a pattern recognition method such as principal component analysis. (C) 2003 Elsevier B.V. All rights reserved.
Subject: Delta CEBE
Country: Holanda
Editor: Elsevier Science Bv
Rights: fechado
Identifier DOI: 10.1016/j.theochem.2003.08.131
Date Issue: 2003
Appears in Collections:Unicamp - Artigos e Outros Documentos

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