Premium
Electron reorganization in chemical reactions: Pair population analysis along concerted reaction path of allowed and forbidden pericyclic reactions
Author(s) -
Ponec Robert
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)62:2<171::aid-qua5>3.0.co;2-t
Subject(s) - pericyclic reaction , chemistry , chemical reaction , computational chemistry , population , chemical physics , chain reaction , organic reaction , reaction mechanism , electron , photochemistry , physics , quantum mechanics , organic chemistry , catalysis , demography , sociology
The recently proposed pair population analysis was applied to the study of electron reorganization in the course of chemical reactions. The studied reactions involved a series of pericyclic reactions, both forbidden and allowed, and attention was devoted mainly to the evaluation of the specific differences between the allowed reactions and the forbidden ones. It was demonstrated that while the mechanism of allowed reactions can be visualized as a simple cyclic shift of the bonds the electron reorganization in forbidden reactions is much more complex and involves the considerable changes in the character of the wave function during the process. © 1997 John Wiley & Sons, Inc.