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Comments on orbital steering
Author(s) -
Kleier Daniel A.,
Scheiner Steve,
Lipscomb William N.
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.560100719
Subject(s) - molecular orbital , chemistry , catalysis , computational chemistry , serine , enzyme catalysis , enzyme , molecule , organic chemistry
Molecular orbital theory has been applied to explore the potential energy surface for several bimolecular reactions. The results of these calculations can be used to assess the rate accelerations that might be achieved in similar optimally oriented reactions. Several of the reactions studied (e.g., CH 3 O − + H 2 NCHO) are bimolecular counterparts of intermediate steps in enzyme catalysis (e.g., serine proteinase activity). In these cases the importance of “orbital steering” as a vehicle for enzyme catalysis is assessed.