Automated exploration of adsorption structures of an organic molecule on RuH2-BINAP by the ONIOM method and the scaled hypersphere search method.
Automated exploration of adsorption structures of a molecule (CH3COCH2COOCH3) on an organometallic complex of (R)-RuH2-BINAP (BINAP=2,2'-bis(diphenylphosphino)-1,1'-binaphthyl) has been performed by a combination of the ONIOM method and the scaled hypersphere search (SHS) method. As many as 135 potential minima have been obtained as candidates of adsorption structures. The most stable structure among the 135 is a precursor of the (R)-type product, which is about 30 kJ/mol more stable than the most stable structure among precursors of the (S)-type product. This unbiased search is theoretically showing the power of BINAP to distinguish (R)-type and (S)-type at the adsorption state. This result is in line with very high optical yield of the (R)-type product in the corresponding experiment.
Maeda
Satoshi
S
Department of Chemistry, Graduate School of Science, Tohoku University, Aramaki, Aoba-ku, Sendai 980-8578, Japan.
Ohno
Koichi
K