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Ab Initio Simulations of Lewis‐Acid‐Catalyzed Hydrosilylation of Alkynes
Author(s) -
Zipoli Federino,
Bernasconi Marco,
Laio Alessandro
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400523
Subject(s) - metadynamics , hydrosilylation , ab initio , chemistry , lewis acids and bases , computational chemistry , catalysis , ab initio quantum chemistry methods , mechanism (biology) , reaction mechanism , adduct , molecular dynamics , organic chemistry , molecule , physics , quantum mechanics
The mechanism of trans ‐hydrosilylation of alkynes mediated by Lewis acids has been identified by Car–Parrinello simulations using metadynamics, a technique that was recently devised to deal with complex chemical reactions in ab initio simulations. The figure shows the PhC 2 H⋅AlCl 3 bound adduct formed during the first step of this mechanism.