Published in
Elsevier, Journal of Molecular Structure: THEOCHEM, (664-665), p. 171-174
DOI: 10.1016/j.theochem.2003.08.131
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Core electron binding energy (CEBE) shifts as descriptors in structure activity relationship (SAR) analysis of cytotoxicities of a series of simple phenols
Journal article published in 2003 by
Maria Cristina Andreazza Costa 
,
Anderson Coser Gaudio,
Yuji Takahata
,
Anderson Coser Gaudio,
Yuji Takahata
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Abstract
Core electron binding energy shifts (ΔCEBE'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 ΔCEBE'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.