Photoelectron spectroscopy and electronic structure of the hexaphosphatitanocene [Ti(η<sup>5</sup>-P3C2Bu<sup>t</sup>2)2]â Electronic supplementary information (ESI) available: colour version of Fig. 2. See http://www.rsc.org/suppdata/dt/b0/b005657j/
Cloke, F. Geoffery N.; Green, Jennifer C.; Hanks, John R.; Nixon, John F.; Suter, James L.; Cloke F. Geoffery N.; School of Chemistry, Physics and Environmental Sciences, University of Sussex; Green Jennifer C.; Inorganic Chemistry Laboratory; Hanks John R.; School of Chemistry, Physics and Environmental Sciences, University of Sussex; Nixon John F.; School of Chemistry, Physics and Environmental Sciences, University of Sussex; Suter James L.; Inorganic Chemistry Laboratory
Журнал:
Dalton Transactions
Дата:
2000
Аннотация:
Density functional calculations on [Ti(η<sup>5</sup>-P3C2Bu<sup>t</sup>2)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 Ï LUMO of the ring forming a δ bond accounts for the inter-ring angle and the diamagnetism. The He I photoelectron spectrum of [Ti(η<sup>5</sup>-P3C2Bu<sup>t</sup>2)2] is assigned. Agreement between calculated and experimental ionization energies lends support to the detailed orbital analysis that is presented.
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