Electronic structure of bispentalene complexes of titanium, zirconium, and hafnium: a photoelectron spectroscopic study
The geometrical parameters of the bis(pentalene) complexes of titanium, zirconium, and hafnium (3a−c) have been calculated by applying the RHF method. For 3a a structure with C1 symmetry results, whereas for 3b,c D2 symmetry is predicted. The torsional angles between the two pentalene ligands are ca...
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| Hauptverfasser: | , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
09/07/2001
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| In: |
Organometallics
Year: 2001, Jahrgang: 20, Heft: 20, Pages: 4274-4278 |
| ISSN: | 1520-6041 |
| DOI: | 10.1021/om0102403 |
| Online-Zugang: | Resolving-System, lizenzpflichtig, Volltext: https://doi.org/10.1021/om0102403 Verlag, lizenzpflichtig, Volltext: https://pubs.acs.org/doi/10.1021/om0102403 
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| Verfasserangaben: | Rolf Gleiter, Sabine Bethke, Jun Okubo, and Klaus Jonas |
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| 520 | |a The geometrical parameters of the bis(pentalene) complexes of titanium, zirconium, and hafnium (3a−c) have been calculated by applying the RHF method. For 3a a structure with C1 symmetry results, whereas for 3b,c D2 symmetry is predicted. The torsional angles between the two pentalene ligands are calculated to be 56° (3a), 51° (3b), and 50° (3c). The orbital sequence of the six highest occupied molecular orbitals agrees very well with the ionization energies measured by PE spectroscopy of 3a−c. These measurements support a structure with D2 or closely related symmetry. | ||
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