Electronic switching of ring orientation in cyclopentadienyl-bridged polymers
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The electronic and structural properties of cyclopentadienyl-bridged polymers (Cp2Pb)n and (CH3ZnCp)n are studied with a tight-binding method of band structure calculation. The orientation of the bridging cyclopentadienyl is related to the number of valence electrons at the metal center. In (Cp2Pb)n, the structure minimizes the antibonding interaction between the Pb and the bridging Cp occupied orbitals. In contrast, in (CH3ZnCp)n, which has two electrons less per metal center, the structure maximizes the bonding interaction between the empty Zn and the occupied Cp orbitals. The structural characteristics of (Cp2Mn)n are discussed. New types of polymers are suggested. © 1984, American Chemical Society. All rights reserved.
author list (cited authors)
Canadell, E., Eisenstein, O., & Hughbanks, T.