title: How Dirhodium Catalyst Controls the Enantioselectivity of [3 + 2]-Cycloaddition between Nitrone and Vinyldiazoacetate: A Density Functional Theory Study.
abstract: The origin of enantioselectivity in the dirhodium-catalyzed [3 + 2]-cycloaddition of nitrone and vinyldiazoacetate has been investigated using dispersion-corrected density functional theory. Taking a more realistic account of bulky ligands in models of the dirhodium catalyst when investigating its catalytic behavior is crucial for describing the effects resulting from a high level of asymmetric induction. More than one active site can be located and the extra reactivity is provided by an electron-donation interaction between the substrate and an additional Rh2L4 catalyst.
authors.affiliation: College of Chemistry, Key Lab of Green Chemistry and Technology in Ministry of Education, Sichuan University , Chengdu 610064, P.R. China.|CSIRO Manufacturing, Bayview Avenue, Clayton, Victoria 3169, Australia.
authors.forename: Xin
authors.initials: X
authors.lastname: Yang
authors.affiliation: College of Chemistry, Key Lab of Green Chemistry and Technology in Ministry of Education, Sichuan University , Chengdu 610064, P.R. China.
authors.forename: Yongsheng
authors.initials: Y
authors.lastname: Yang
authors.affiliation: Data61 | CSIRO, 343 Royal Parade, Parkville, Victoria 3052, Australia.
authors.forename: Robert J
authors.initials: RJ
authors.lastname: Rees
authors.affiliation: CSIRO Manufacturing, Bayview Avenue, Clayton, Victoria 3169, Australia.
authors.forename: Qi
authors.initials: Q
authors.lastname: Yang
authors.affiliation: College of Chemistry, Key Lab of Green Chemistry and Technology in Ministry of Education, Sichuan University , Chengdu 610064, P.R. China.
authors.forename: Zhiyue
authors.initials: Z
authors.lastname: Tian
authors.affiliation: College of Chemistry, Key Lab of Green Chemistry and Technology in Ministry of Education, Sichuan University , Chengdu 610064, P.R. China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Xue