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Ligand Rotation Distinguishes First‐ and Second‐Generation Ruthenium Metathesis Catalysts
Author(s) -
Adlhart Christian,
Chen Peter
Publication year - 2002
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20021202)41:23<4484::aid-anie4484>3.0.co;2-q
Subject(s) - olefin metathesis , ruthenium , carbene , ligand (biochemistry) , catalysis , metathesis , rotation (mathematics) , chemistry , salt metathesis reaction , symmetry (geometry) , combinatorial chemistry , twist , stereochemistry , physics , computer science , organic chemistry , mathematics , geometry , biochemistry , receptor , artificial intelligence , polymerization , polymer
QM/MM provides a new twist : In olefin metathesis with first‐generation Ru catalyst 1 , the rotation of the phosphane ligand with threefold symmetry is the rate‐determining step. Second‐generation catalyst 2 is more active: the rotation step is not required as the carbene ligand has twofold symmetry. Combined QM/MM calculations confirm the results of earlier experimental investigations.