Photoelectron spectroscopy and electronic structure of the hexaphosphatitanocene [Ti(η5-P3C2But2)2]

F. Geoffery N. Cloke; Jennifer C. Green; John R. Hanks; John F. Nixon; James L. Suter

doi:10.1039/B005657J

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Photoelectron spectroscopy and electronic structure of the hexaphosphatitanocene [Ti(η⁵-P₃C₂Bu^t₂)₂]†

F. Geoffery N. Cloke,^a Jennifer C. Green,*^b John R. Hanks,^a John F. Nixon^a and James L. Suter^b

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* Corresponding authors

^a School of Chemistry, Physics and Environmental Sciences, University of Sussex, Falmer, Brighton, UK

^b Inorganic Chemistry Laboratory, South Parks Road, Oxford, UK
E-mail: jennifer.green@chem.ox.ac.uk

Abstract

Density functional calculations on [Ti(η⁵-P₃C₂Bu^t₂)₂] gave estimates of structural parameters in excellent agreement with experiment and predicted a diamagnetic ground state as has been found. Back donation from the metal to the π LUMO of the ring forming a δ bond accounts for the inter-ring angle and the diamagnetism. The He I photoelectron spectrum of [Ti(η⁵-P₃C₂Bu^t₂)₂] is assigned. Agreement between calculated and experimental ionization energies lends support to the detailed orbital analysis that is presented.

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Supplementary files

Isosurface for the HOMO of compound 1b JPG (12K)

Article information

DOI: https://doi.org/10.1039/B005657J
Article type: Paper
Submitted: 13 Jul 2000
Accepted: 04 Sep 2000
First published: 02 Oct 2000

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J. Chem. Soc., Dalton Trans., 2000, 3534-3536

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Photoelectron spectroscopy and electronic structure of the hexaphosphatitanocene [Ti(η⁵-P₃C₂Bu^t₂)₂]

F. G. N. Cloke, J. C. Green, J. R. Hanks, J. F. Nixon and J. L. Suter, J. Chem. Soc., Dalton Trans., 2000, 3534 DOI: 10.1039/B005657J

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Journal of the Chemical Society, Dalton Transactions