Synthesis, structure and density functional study of the ansa-rhenocene complex [Re{(η-C5H4)CMe2(η-C5H4)}Cl]

Conway, Stephen L. J.; Doerrer, Linda H.; Green, Jennifer C.; Green, Malcolm L. H.; Scottow, Adrian and Stephens, Adam H. H. (2000). Synthesis, structure and density functional study of the ansa-rhenocene complex [Re{(η-C5H4)CMe2(η-C5H4)}Cl]. Journal of the Chemical Society, Dalton Transactions(3) pp. 329–333.

DOI: https://doi.org/10.1039/a908619f

Abstract

The ansa-rhenocene compound [Re{(η-C5H4)CMe2(η-C5H4)}Cl] 1 has been prepared by reaction of ReCl5 with [K2(C5H4)CMe2(C5H4)]. X-Ray crystallography shows the molecular structure to be unsymmetrical, with the angle defined by the Re-bridgehead carbon vector and the chlorine atom found to be 170.4°. A density functional study compares the electronic structure of [Re{(η-C5H4)CH2(η-C5H4)}Cl] with [Re{(η-C5H5)2Cl] and shows that for the ansa-bridged species, the chlorine binds less effectively in the central position. The calculated structure of [Re{(η-C5H4)CH2(η-C5H4)}Cl] is also found to be unsymmetrical.

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