Photoelectron spectroscopy and electronic structure of the hexaphosphatitanocene [Ti(¿5-P3C2But2)2]

Cloke, F Geoffrey N, Unset, Green, Jennifer C, Hanks, John R, Nixon, John F and Suter, James L (2000) Photoelectron spectroscopy and electronic structure of the hexaphosphatitanocene [Ti(¿5-P3C2But2)2]. Journal of the Chemical Society, Dalton Transactions (20). pp. 3534-3536. ISSN 1470479X

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Abstract

Density functional calculations on [Ti(n5-P3C2Bu12) 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 jt LUMO of the ring forming a 5 bond accounts for the inter-ring angle and the diamagnetism. The He I photoelectron spectrum of [Ti(n5-P3C2Bu12) 2] is assigned. Agreement between calculated and experimental ionization energies lends support to the detailed orbital analysis that is presented. © The Royal Society of Chemistry 2000.

Item Type: Article
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: Geoff Cloke
Date Deposited: 06 Feb 2012 20:02
Last Modified: 26 Mar 2012 13:24
URI: http://sro.sussex.ac.uk/id/eprint/23693
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