Slj. Conway et al., Synthesis, structure and density functional study of the ansa-rhenocene complex [Re{(eta-C5H4)CMe2(eta-C5H4)}Cl], J CHEM S DA, (3), 2000, pp. 329-333
Citations number
25
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
The ansa-rhenocene compound [Re{(eta-C5H4)CMe2(eta-C5H4)}Cl] 1 has been pre
pared by reaction of ReCl5 with [K-2(C5H4)CMe2(C5H4)]. X-Ray crystallograph
y 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
degrees. A density functional study compares the electronic structure of [
Re{(eta-C5H4)CH2(eta-C5H4)}Cl] with [Re{(eta-C5H5)(2)Cl] and shows that for
the ansa-bridged species, the chlorine binds less effectively in the centr
al position. The calculated structure of [Re{(eta-C5H4)CH2(eta-C5H4)}Cl] is
also found to be unsymmetrical.