Core electron binding energy (CEBE) shifts applied to structure activity relationship (SAR) analysis of neolignans

Core electron binding energy (CEBE) shifts applied to structure activity relationship (SAR) analysis of neolignans

Core electron binding energy shifts (deltaCEBE's) and CEBE of carbon atoms calculated with the semi empirical HAM/3 method were shown to serve as a useful descriptor for SAR analysis of six neolignans studied. Using five selected deltaCEBE's of carbon atoms in the two phenyl rings of the c...

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Bibliographic Details
Main Authors: Costa M. Cristina A., Takahata Yuji
Format: Article
Language:English
Published: Sociedade Brasileira de Química 2002-01-01
Series:Journal of the Brazilian Chemical Society
Subjects:
deltaCEBE
descriptor
neolignans
HAM/3
SAR
PCA
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532002000600012

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http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532002000600012

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