Versatile and cooperative reactivity of a triruthenium polyhydride cluster. A computational study

J Am Chem Soc. 2003 Aug 20;125(33):9910-1. doi: 10.1021/ja036027a.

Abstract

The reaction of a trinuclear polyhydride complex Ru3H5(C5H5)3 with cyclopentadiene, C5H6, has been studied computationally. A mechanism for the experimentally observed selective C-C bond activation is proposed. All three Ru centers participate in various steps of the mechanism. The catalytic involvement of two cluster hydrides in the transformation of the C5Hn fragment is emphasized.