Abstract
The density functional approach has been used to compare the geometry and the frontier orbitals of the [(COT)Zr] 2+, [CpZr] 3+, [Cp 2Zr] 2+ and [calix[4]–(O) 4Zr] fragments. The investigation on the [(COT)Zr] 2+ and [Cp 2Zr] 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 important consequences on their chemical behavior.
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