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

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

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 de...

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Bibliographic Details
Main Authors: Conway, S, Doerrer, L, Green, J, Green, M, Scottow, A, Stephens, A
Format: Journal article
Language:English
Published: 2000
Subjects:
Inorganic chemistry
Organometallic Chemistry
Chemistry & allied sciences
Description
Summary: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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