trans-Carbonylchlorobis(tribenzylphosphine)-rhodium(I)

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trans-Carbonylchlorobis(tribenzylphosphine)-rhodium(I). / Muller, A; Roodt, A; Otto, S; Oskarsson, Åke; Yong, S.

In: Acta Crystallographica Section E: Structure Reports Online, Vol. 58, No. 12, 2002, p. M715-M717.

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Muller, A ; Roodt, A ; Otto, S ; Oskarsson, Åke ; Yong, S. / trans-Carbonylchlorobis(tribenzylphosphine)-rhodium(I). In: Acta Crystallographica Section E: Structure Reports Online. 2002 ; Vol. 58, No. 12. pp. M715-M717.

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TY - JOUR

T1 - trans-Carbonylchlorobis(tribenzylphosphine)-rhodium(I)

AU - Muller, A

AU - Roodt, A

AU - Otto, S

AU - Oskarsson, Åke

AU - Yong, S

N1 - The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Organic chemistry (S/LTH) (011001240)

PY - 2002

Y1 - 2002

N2 - 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.

AB - 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.

U2 - 10.1107/S1600536802019980

DO - 10.1107/S1600536802019980

M3 - Article

VL - 58

SP - M715-M717

JO - Acta Crystallographica Section E: Structure Reports Online

JF - Acta Crystallographica Section E: Structure Reports Online

SN - 1600-5368

IS - 12

ER -