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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| Main Authors: | , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
09/07/2001
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| In: |
Organometallics
Year: 2001, Volume: 20, Issue: 20, Pages: 4274-4278 |
| ISSN: | 1520-6041 |
| DOI: | 10.1021/om0102403 |
| Online Access: | 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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| Author Notes: | Rolf Gleiter, Sabine Bethke, Jun Okubo, and Klaus Jonas |
| Summary: | 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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| Item Description: | Gesehen am 10.11.2020 |
| Physical Description: | Online Resource |
| ISSN: | 1520-6041 |
| DOI: | 10.1021/om0102403 |