The density functional approach has been used to compare the geometry and the frontier orbitals of the [(COT)Zr]2+, [CpZr]3+, [Cp2Zr]+2 and [calix[4]-(O)4Zr] fragments. The investigation on the [(COT)Zr]+2 and [Cp2Zr]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.
A density functional investigation on d0-Zr(IV) organometallic fragments
BELANZONI, Paola;ROSI, Marzio;SGAMELLOTTI, Antonio
2001
Abstract
The density functional approach has been used to compare the geometry and the frontier orbitals of the [(COT)Zr]2+, [CpZr]3+, [Cp2Zr]+2 and [calix[4]-(O)4Zr] fragments. The investigation on the [(COT)Zr]+2 and [Cp2Zr]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.File in questo prodotto:
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