A theoretical investigation of ruthenium-catalyzed alkene hydrosilation: evidence to support an exciting new mechanistic proposal. Academic Article

abstract

• The mechanism of ethylene hydrosilation catalyzed by the ruthenium silylene cation [Cp*(P(i-Pr)3)Ru(H)2(SiH2)-OEt2]+ has been investigated with B3LYP density functional theory. Calculations using the model cation [Cp(PH3)Ru(H)2(SiH2)-OMe2]+ indicate that the most favorable catalytic cycle is the new mechanism proposed by Glaser and Tilley that involves ethylene insertion into a silicon-hydrogen bond remote from the ruthenium center. All other pathways, including those based on Chalk-Harrod and modified Chalk-Harrod mechanisms that include ethylene coordination to ruthenium, are energetically disfavored.

authors

• Hall, Michael

published proceedings

• J Am Chem Soc

author list (cited authors)

• Beddie, C., & Hall, M. B.

citation count

• 72

complete list of authors

• Beddie, Chad||Hall, Michael B

publication date

• October 2004

publisher

• American Chemical Society (ACS)  Publisher

published in

• Journal of the American Chemical Society  Journal

keywords

• 0306 Physical Chemistry (incl. Structural)

PubMed Central ID

• 15493883

Digital Object Identifier (DOI)

• 10.1021/ja046525z

start page

• 13564

end page

• 13565

volume

• 126

issue

• 42