Mechanism and Origins of Selectivity in Ru(II)-Catalyzed Intramolecular (5+2) Cycloadditions and Ene Reactions of Vinylcyclopropanes and Alkynes from Density Functional Theory.

The mechanism, solvent effects, and origins of selectivities in Ru(II)-catalyzed intramolecular (5+2) cycloaddition and ene reaction of vinylcyclopropanes (VCPs) and alkynes have been studied using density functional theory. B3LYP/6-31G(d)/LANL2DZ optimized structures were further evaluated with the...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 135; no. 17; pp. 6588 - 6601
Main Authors:	Xin Hong, Trost, Barry M., Houk, K. N.
Format:	Article
Published:	American Chemical Society 5/1/2013
Subjects:	Ruthenium catalysts Ring formation (Chemistry) Ene reactions Catalyst selectivity Density functional theory Vinylcyclopropanes Alkynes
Online Access:	View this record in EBSCOhost