TY - JOUR

T1 - Ab Initio Study of the Coordination Modes of Tetrahydroborato Ligands: What Is the Actual Structure of the Ti(BH4)3(PMe3)2 Complex?

AU - Volatron, François

AU - Duran, Miquel

AU - Lledos, Agusti

AU - Jean, Yves

PY - 1993/1/1

Y1 - 1993/1/1

N2 - 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.

AB - 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.

U2 - 10.1021/ic00058a033

DO - 10.1021/ic00058a033

M3 - Article

VL - 32

SP - 951

EP - 954

IS - 6

ER -