Abstract
The structures and bonding of the metal-olefin ..pi..-complexes PtCl/sub 3/(C/sub 2/H/sub 4/)/sup -/ and PdCl/sub 3/(C/sub 2/H/sub 4/)/sup -/ are investigated with ab initio calculations in an extended basis. Relativistic effective core potentials are employed on Pd and Pt to replace the core electrons and to incorporate the relativistic effects on the valence electrons. The optimized geometries of the Pt-C/sub 2/H/sub 4/ and Pd-C/sub 2/H/sub 4/ complexes are discussed and compared with the structure determined by neutron diffraction for KPtCl/sub 3/(C/sub 2/H/sub 4/). The calculated barrier to rotation in Zeise's salt (15 kcal/mol) is in good agreement with observed barriers (10 to 14 kcal) in platinum-olefin complexes. The barriers to rotation and binding energies both decrease in the order Pt > Pd. The results are compared to the Dewar-Chatt-Duncanson model of metal-olefin bonding.
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