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Conservation of molecular orbital configuration in chemical reactions
Author(s) -
Cusachs L. C.,
Krieger M.,
Mccurdy C. W.
Publication year - 2009
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/qua.560030712
Subject(s) - molecular orbital , molecular orbital theory , symmetry (geometry) , non bonding orbital , generalization , chemical bond , computational chemistry , chemistry , theoretical physics , physics , molecule , quantum mechanics , mathematics , geometry , mathematical analysis
The principle of conservation of MO configuration in the course of a chemical reaction is equivalent to the statement that processes in which the bonds of the products may begin to form before those of the reagents are broken will tend to have smaller activation energies than those in which the old bonds must be broken in order for the new ones to begin to form. This postulate, which leads to a generalization of the Woodward‐Hoffmann rules derived from orbital symmetry considerations, is reconciled with multi‐configuration molecular orbital theory. Application to the case of the hydrogen‐iodine makes use of approximate potential surfaces obtained by semiempirical molecular orbital calculation.