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J Phys Chem A. 2009 Sep 17;113(37):10068-74. doi: 10.1021/jp904674x.

Net electrophilicity.

Author information

1
Department of Chemistry & Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India. pkc@chem.iitkgp.ernet.in

Abstract

The concept of net electrophilicity (electroaccepting power relative to electrodonating power) is introduced. It provides expected trends in most cases. A net electrophilicity scale is presented. Various reactivity descriptors for 32 molecules are calculated at the B3LYP/6-311+G(d) level of theory. Profiles of net electrophilicity along the reaction paths of thermoneutral, exothermic, endothermic, and cycloaddition reactions are analyzed. Net electrophilicity often attains its minimum value for a stable state or a favorable reaction.

PMID:
19702288
DOI:
10.1021/jp904674x

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