A density functional investigation on d(0)-Zr(IV) organometallic fragments

The density functional approach has been used to compare the geometry and t he frontier orbitals of the [(COT)Zr](2+), [CpZr](3+), [Cp2Zr](2+) and [cal ix[4]-(O)(4)Zr] fragments. The investigation on the [(COT)Zr](2+) and [Cp2Z r](2+)complexes shows that, in spite of the same number of low-lying empty orbitals available for bonding with additional ligands, the symmetries and the spatial extensions of these orbitals are different, and this has import ant consequences on their chemical behavior. (C) 2001 Elsevier Science B.V. All rights reserved.