The structure of the d1 complex Ti(BH4)3(PH3)2 is studied by means of ab initio UHF calculations including correlation energy at the MP2 level. This complex is used as a model for the Ti(BH4)3(PMe3)2 complex characterized by Girolami et al. Sixteen structures which differ by the borohydride coordination modes are optimized through an analytical gradient method. The energetical ordering of these structures is analyzed through an electron count. We find that the optimal structure corresponds to a η2, η2, η3, coordination mode, a result in disagreement with the experimental data, which have been interpreted in terms of η1, η1, η2, coordination. Possible interpretations of this discrepancy are discussed. © 1993, American Chemical Society. All rights reserved.
|Publication status||Published - 1 Jan 1993|