title: Comprehensive computational study of decamethyldizincocene formation. 1. Reaction of ZnR2 reagents with decamethylzincocene.
abstract: Computational methods were used to study the surprising 2004 synthesis of decamethyldizincocene, Zn2(η(5)-C5Me5)2, which was the first molecule to have a direct, unbridged bond between two first-row transition metals. The computational results show that the methyl groups of decamethylzincocene, Zn(η(5)-C5Me5)(η(1)-C5Me5), affect the transition-state stability of its reaction with ZnEt2 (or ZnPh2) through steric hindrance, and this could possibly allow a counter-reaction, the homolytic dissociation of Zn(η(5)-C5Me5)(η(1)-C5Me5) into Zn(η(5)-C5Me5)(•) and (η(1)-C5Me5)(•), to occur, and because no such steric hindrance occurs when zincocene, Zn(η(5)-C5H5)(η(1)-C5H5), is used as a reactant, its dissociation never occurs regardless of what ZnR2 reagent is used.
authors: Department of Chemistry, University of British Columbia, Vancouver, Canada V6T 1Z1.
authors: Steven S
authors: SS
authors: Hepperle
authors: Yan Alexander
authors: YA
authors: Wang