title: Comprehensive computational study of decamethyldizincocene formation. 2. Reaction of KH/ZnCl2 with decamethylzincocene.
abstract: Computational methods were used to study the experimental finding that forming decamethyldizincocene is more efficient when using a reducing agent (e.g., KH) and ZnCl2 as opposed to a sole ZnR2 reagant. The results show that the methyl groups of decamethylzincocene have an indirect effect on the reaction. When zincocene is used as a reactant, the reaction with KH favors the route that results in the formation of the zincate, K(+)[Zn(η(1)-C5H5)3](-). However, the path of formation for the zincate K(+)[Zn(η(1)-C5Me5)3](-) is simply not favorable kinetically or thermodynamically, so the formation of decamethyldizincocene is the only option when decamethylzincocene is used.
authors.affiliation: Department of Chemistry, University of British Columbia , Vancouver V6T 1Z1, Canada.
authors.forename: Steven S
authors.initials: SS
authors.lastname: Hepperle
authors.forename: Yan Alexander
authors.initials: YA
authors.lastname: Wang