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EnglishThe 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.
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| Titolo: | A density functional investigation on d0-Zr(IV) organometallic fragments |
| Autori: | |
| Data di pubblicazione: | 2001 |
| Rivista: | |
| 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. |
| Handle: | http://hdl.handle.net/11391/922171 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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http://hdl.handle.net/11391/922171
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