trans-Carbonylchlorobis(tribenzylphosphine)-rhodium(I)

• The title compound, [ RhCl( PBz(3))(2)( CO)] [ PBz(3) = 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) Angstrom. The Rh - Cl, Rh - C and C - O bond distances are 2.3654 ( 15), 1.783 ( 6) and 1.162 ( 6) Angstrom, 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)degrees, respectively. Effective cone angles for PBz(3) are 170 and 172degrees, while the Tolman cone angles are 171 and 173degrees. 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)degrees, and with the benzyl C atoms in a gauche conformation relative to the P ... P 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.

Subject headings

NATURVETENSKAP  -- Kemi -- Organisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Organic Chemistry (hsv//eng)

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