title: Net electrophilicity.
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.
authors.affiliation: Department of Chemistry & Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India. pkc@chem.iitkgp.ernet.in
authors.forename: Pratim Kumar
authors.initials: PK
authors.lastname: Chattaraj
authors.forename: Arindam
authors.initials: A
authors.lastname: Chakraborty
authors.forename: Santanab
authors.initials: S
authors.lastname: Giri