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J Chem Phys. 2010 Jun 28;132(24):241102. doi: 10.1063/1.3457903.

Communications: A systematic method for locating transition structures of A+B-->X type reactions.

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  • 1The Hakubi Center, Kyoto University, Kyoto 606-8501, Japan.


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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