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An Ab Initio Investigation of the Rh I ‐Catalyzed Hydroboration of CC Bonds: Evidence for Hydrogen Migration in the Key Step
Author(s) -
Dorigo Andrea E.,
von Ragué Schleyer Paul
Publication year - 1995
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199501151
Subject(s) - hydroboration , chemistry , ab initio , pseudopotential , catalysis , ab initio quantum chemistry methods , computational chemistry , hydrogen , molecule , organic chemistry , atomic physics , physics
Participation of several 14‐electron complexes as intermediates in the [Rh(PH 3 ) 3 Cl]‐catalyzed addition of BH 3 to alkenes is suggested by results of ab initio pseudopotential computations, which also indicate a preference for migration of a hydrogen atom rather than the BH 2 group to the C C bond in the key step. The calculations also provide a rationale for the diastereoselectivity of the reaction. The structure calculated for one of the intermediates is shown on the right.