Electronic structure of bispentalene complexes of titanium, zirconium, and hafnium

• Verfasst von: Gleiter, Rolf [VerfasserIn]
• Verfasst von: Bethke, Sabine [VerfasserIn]
• Verfasst von: Okubo, Jun [VerfasserIn]
• Verfasst von: Jonas, Klaus [VerfasserIn]
• Titel: Electronic structure of bispentalene complexes of titanium, zirconium, and hafnium
• Titelzusatz: a photoelectron spectroscopic study
• Verf.angabe: Rolf Gleiter, Sabine Bethke, Jun Okubo, and Klaus Jonas
• E-Jahr: 2001
• Jahr: 09/07/2001
• Umfang: 5 S.
• Fussnoten: Gesehen am 10.11.2020
• Titel Quelle: Enthalten in: Organometallics
• Ort Quelle: Washington, DC : ACS Publ., 1982
• Jahr Quelle: 2001
• Band/Heft Quelle: 20(2001), 20, Seite 4274-4278
• ISSN Quelle: 1520-6041
• DOI: doi:10.1021/om0102403
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1738323730

Abstract

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.