Newly developed NeoGRRM has produced new results for BCNOS below.

　 　　　

Catalization Analysys : Without try-&-errors automated catalization analysis becomes possible!

Assymetric Selection by Ru-BINAP catalyst has been elucidated :
Designing assymetric catalyst becomes possible!

GRRM can be used to analyze catalization mechanisms. For example, the catalyzation cycle by Ru-BINAP for assymetric selection in the above figure has been elucidated.
Assymetric catalyst is for a selective production (R or S) of optical isomers. How to produce assymetric catalyst is an important problem.
It has been very difficult to find lower TSs for assymetric catalysts, because there may be a number of very similar structures. GRRM remove such difficulties by using its options such as LADD in combination with the ONIOM method.
The right figure above shows for the Ru-BINAP catalyst the lower five TS from the lowest in free energy at room temperature. In the lower part of the right figure above, energy distributions of TS for R and S types at room temperature are shown up to 100 kJ/mol in free energy. Apparently an R-type TS is the lowest, which is ca. 20 kJ/mol lower than the lowest TS of S type. This explains observed selectivity of the Ru-BINAP catalyst yielding R-type products.

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