Conformational analysis of triphenylphosphine in square planar [Rh(β-diketonato)(CO)(PPh3)] complexes. Crystal structure of [Rh(PhCOCHCO(CH2)3CH3)(CO)(PPh3)]

Nomampondomise F. Stuurman, Alfred Muller, Jeanet Conradie

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


The crystal structure of [Rh(PhCOCHCO(CH2)3CH 3)(CO)(PPh3)], 1, and the conformation analysis of PPh3 coordinated to 1 is presented. Two geometrical isomers are possible, which unexpectedly crystallized in the same space in the unit cell with an 89.7:10.3 ratio. Results from density functional theory calculations, in agreement with experimental structures, show that favored degenerate conformations of coordinated PPh3 in square planar [(PPh 3)(ML1L2L3)], [M(acac)(L')(PPh 3)] and [Rh(β-diketonato)(CO)(PPh3)] complexes possess distinct features and can be obtained by applying the following principles (P helicity, view along P-M axis), (i) superimpose Co of the vertical ring A onto the nadir plane perpendicular to the square plane and allow ring A to tilt towards the smallest ligand, (ii) allow ring B to tilt in the space below the smallest ligand in the quadrant between the nadir plane below the complex and a horizontal plane through the SQP of the complex, (iii) tilt ring C over the largest ligand and (iv) allow correlated tilting of rings A, B and C to minimize inter ring-ring and inter ring-ligand interactions. The steric influence of Oβ-diketonato and CO is similar on the preferred orientation of the vertical phenyl ring A of PPh3 in [Rh(β-diketonato)(CO)(PPh3)] complexes. The size of the side groups R and R′ on the β-diketonato ligand (RCOCHCOR′) - does not influence the preferred conformation of coordinated PPh3 in [Rh(β-diketonato)(CO)(PPh3)].

Original languageEnglish
Pages (from-to)237-244
Number of pages8
JournalInorganica Chimica Acta
Publication statusPublished - 30 Jan 2013


  • Conformation
  • DFT
  • Rhodium
  • Square planar
  • Triphenylphosphine
  • β-Diketone

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry


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