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<sub>2</sub>H·AlCl <sub>3</sub> bound adduct formed during the first step of this mechanism. (Figure Presented). © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.
Zipoli, F., Bernasconi, M., Laio, A. (2005). Ab initio simulations of Lewis-acid-catalyzed hydrosilylation of alkynes. CHEMPHYSCHEM, 6(9), 1772-1775 [10.1002/cphc.200400523].
Ab initio simulations of Lewis-acid-catalyzed hydrosilylation of alkynes
BERNASCONI, MARCO;
2005
Abstract
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 PhC2H·AlCl 3 bound adduct formed during the first step of this mechanism. (Figure Presented). © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.
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