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Elucidation of the Mechanism of Titanocene‐Mediated Epoxide Opening by a Combined Experimental and Theoretical Approach
Author(s) -
Daasbjerg Kim,
Svith Heidi,
Grimme Stefan,
Gerenkamp Mareike,
MückLichtenfeld Christian,
Gansäuer Andreas,
Barchuk Andriy,
Keller Florian
Publication year - 2006
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/anie.200504176
Subject(s) - epoxide , steric effects , ring (chemistry) , catalysis , mechanism (biology) , substrate (aquarium) , chemistry , stereochemistry , state (computer science) , computational chemistry , combinatorial chemistry , computer science , organic chemistry , physics , algorithm , quantum mechanics , biology , ecology
Steric effects govern the catalytic reductive epoxide ring opening. This is the result of combined experimental and theoretical studies, which revealed interesting features of the catalyst structure, substrate binding, transition state (see picture), and reaction energies. In light of these, highly selective conditions for the ring opening can be proposed.