The electronic structure of the recently synthesized complex 5 obtained by the reaction of Cp2Ti(PMe3)(tBu‐CP) with (Et2BH)2 was analyzed by means of molecular orbital (MO) calculations. The methods applied were the extended Hückel and the ab initio Hartree‐Fock procedures. The highest occupied MOs were derived from molecular fragments. The geometrical parameters calculated for a simplified model (6) are close to those obtained from an X‐ray investigation of 5. The analysis of the results shows a strong donor‐acceptor interaction between the P‐B ó bond and the Ti center. The phosphorus lone pair is not involved in bonding.
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Gleiter et al. (1995) studied this question.
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