A crystallographic and DFT study on Vaska-type trans-[Rh(CO)Cl(PR3)2] complexes containing flexible ligands: The molecular structure of trans-[Rh(CO)Cl{P(OC6H5)3}2]

Alfred Muller; Reinout Meijboom; Andreas Roodt

doi:10.1016/j.jorganchem.2006.09.025

A crystallographic and DFT study on Vaska-type trans-[Rh(CO)Cl(PR₃)₂] complexes containing flexible ligands: The molecular structure of trans-[Rh(CO)Cl{P(OC₆H₅)₃}₂]

Alfred Muller, Reinout Meijboom, Andreas Roodt

Chemical Sciences

University of The Free State

Research output: Contribution to journal › Article › peer-review

5 Citations (Scopus)

Abstract

An investigation into the effect of the flexibility of substituents on the disorder of the Cl-Rh-CO moiety in Vaska-type trans-[Rh(CO)Cl(PR₃)₂] complexes is presented. The influence of the packing of the complexes with PR₃ = P(CH₂C₆H₅)₃, P(OC₆H₅)₃, P(O-2-MeC₆H₄)₃ and P(O-2,6-Me₂C₆H₃)₃ was evaluated by comparing the X-ray structures with the results of DFT calculations on these complexes. Reasonable agreement between the calculated and molecular structures was found. A good agreement, however, was found between the calculated and crystallographic structures when comparing the coordination polyhedron around the Rh atom. The main difference between the calculated and solid state structures appeared to be in the orientation of the phenyl groups of the P-donor ligands.

Original language	English
Pages (from-to)	5782-5789
Number of pages	8
Journal	Journal of Organometallic Chemistry
Volume	691
Issue number	26
DOIs	https://doi.org/10.1016/j.jorganchem.2006.09.025
Publication status	Published - 15 Dec 2006

Keywords

DFT calculation
Rhodium
X-ray structure

ASJC Scopus subject areas

Biochemistry
Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry
Materials Chemistry

Access to Document

10.1016/j.jorganchem.2006.09.025

Cite this

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title = "A crystallographic and DFT study on Vaska-type trans-[Rh(CO)Cl(PR3)2] complexes containing flexible ligands: The molecular structure of trans-[Rh(CO)Cl{P(OC6H5)3}2]",

abstract = "An investigation into the effect of the flexibility of substituents on the disorder of the Cl-Rh-CO moiety in Vaska-type trans-[Rh(CO)Cl(PR3)2] complexes is presented. The influence of the packing of the complexes with PR3 = P(CH2C6H5)3, P(OC6H5)3, P(O-2-MeC6H4)3 and P(O-2,6-Me2C6H3)3 was evaluated by comparing the X-ray structures with the results of DFT calculations on these complexes. Reasonable agreement between the calculated and molecular structures was found. A good agreement, however, was found between the calculated and crystallographic structures when comparing the coordination polyhedron around the Rh atom. The main difference between the calculated and solid state structures appeared to be in the orientation of the phenyl groups of the P-donor ligands.",

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A crystallographic and DFT study on Vaska-type trans-[Rh(CO)Cl(PR₃)₂] complexes containing flexible ligands: The molecular structure of trans-[Rh(CO)Cl{P(OC₆H₅)₃}₂]. / Muller, Alfred ; Meijboom, Reinout; Roodt, Andreas.
In: Journal of Organometallic Chemistry, Vol. 691, No. 26, 15.12.2006, p. 5782-5789.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - A crystallographic and DFT study on Vaska-type trans-[Rh(CO)Cl(PR3)2] complexes containing flexible ligands

T2 - The molecular structure of trans-[Rh(CO)Cl{P(OC6H5)3}2]

AU - Muller, Alfred

AU - Meijboom, Reinout

AU - Roodt, Andreas

PY - 2006/12/15

Y1 - 2006/12/15

N2 - An investigation into the effect of the flexibility of substituents on the disorder of the Cl-Rh-CO moiety in Vaska-type trans-[Rh(CO)Cl(PR3)2] complexes is presented. The influence of the packing of the complexes with PR3 = P(CH2C6H5)3, P(OC6H5)3, P(O-2-MeC6H4)3 and P(O-2,6-Me2C6H3)3 was evaluated by comparing the X-ray structures with the results of DFT calculations on these complexes. Reasonable agreement between the calculated and molecular structures was found. A good agreement, however, was found between the calculated and crystallographic structures when comparing the coordination polyhedron around the Rh atom. The main difference between the calculated and solid state structures appeared to be in the orientation of the phenyl groups of the P-donor ligands.

AB - An investigation into the effect of the flexibility of substituents on the disorder of the Cl-Rh-CO moiety in Vaska-type trans-[Rh(CO)Cl(PR3)2] complexes is presented. The influence of the packing of the complexes with PR3 = P(CH2C6H5)3, P(OC6H5)3, P(O-2-MeC6H4)3 and P(O-2,6-Me2C6H3)3 was evaluated by comparing the X-ray structures with the results of DFT calculations on these complexes. Reasonable agreement between the calculated and molecular structures was found. A good agreement, however, was found between the calculated and crystallographic structures when comparing the coordination polyhedron around the Rh atom. The main difference between the calculated and solid state structures appeared to be in the orientation of the phenyl groups of the P-donor ligands.

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KW - X-ray structure

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