Acta Cryst. (2002). E58, m715-m717  [ doi:10.1107/S1600536802019980 ]

trans-Carbonylchlorobis(tribenzylphosphine)rhodium(I)

A. Muller, A. Roodt, S. Otto, Å. Oskarsson and S. Yong

Abstract: The title compound, [RhCl(PBz₃)₂(CO)] [PBz₃ = tribenzylphosphine, P(C₇H₇)₃], which is the first reported tribenzylphosphine-rhodium(I) structure, has pseudo-square-planar coordination geometry, with Rh-P bond distances of 2.3164  (15) and 2.3156  (16)  Å. The Rh-Cl, Rh-C and C-O bond distances are 2.3654  (15), 1.783  (6) and 1.162  (6)  Å, respectively, and the angles P-Rh-P, P-Rh-Cl (2 occurrences) and C-Rh-Cl are 177.67  (6), 90.86  (5), 87.11  (5) and 178.55  (17)°, respectively. Effective cone angles for PBz₃ are 170 and 172°, while the Tolman cone angles are 171 and 173°. Each tribenzylphosphine has one benzyl C atom close to the coordination plane, with C-P-Rh-CO torsion angles of -1.6  (3) and -30.2  (3)°, and with the benzyl C atoms in a gauche conformation relative to the PP axis. DFT (density functional theory) calculations, optimizing the geometry of the complex in the gas phase, approximately reproduce this conformation, showing that it is only slightly affected by the crystal-packing arrangement.

Online 15 November 2002

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