Open AccessCommunications: A systematic method for locating transition structures of A+B→X type reactions
Author(s) -
Satoshi Maeda,
Keiji Morokuma
Publication year - 2010
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.3457903
Subject(s) - sn2 reaction , work (physics) , type (biology) , transition (genetics) , order (exchange) , computer science , chemistry , stereochemistry , physics , thermodynamics , geology , paleontology , biochemistry , finance , gene , economics
Search for transition structures (TSs) as first-order saddles is one of the most important tasks in theoretical study of chemical reaction. Although automated search has been established either by starting from a local minimum (MIN) or by connecting two MINs, there is no systematic method which can locate TSs of A+B-->X(+Y) type reactions starting from separated reactants. We propose such an approach for the first time; it was demonstrated to work very well in the SN2, Diels-Alder, and Wittig reactions
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