Gold(I) or gold(III) as active species in AuCl(3)-catalyzed cyclization/cycloaddition reactions? A DFT study.
In a B3LYP mechanistic study, AuCl and AuCl(3) catalysts feature similar overall barriers for a reaction sequence of 2-ethynyl benzaldehyde and ethyne to 1-naphthyl carbaldehyde, comprising cyclization, [3+2] cycloaddition, and two rearrangements.
Straub
Bernd F
BF
Department Chemie der Ludwig-Maximilians-Universität, Butenandtstrasse 5-13 (Haus F), D-81377 Munich, Germany. Bernd.F.Straub@cup.uni-muenchen.de