The DFT B3LYP method was used to optimize the geometries, calculate the IR spectra, and analyze the electronic structures of carbonyl(carboxylato)(phosphine)rhodium(I) complexes, namely, trans -[Rh(Cl)(CO)(PPh 3 ) 2 ], trans -[Rh(OCOR)(CO)(PPh 3 ) 2 ] (R = H, CH 3 , and CF 3 ), and trans -[Rh(OCOH)(CO)(PX 3 ) 2 ], and free PX 3 molecules (X = H, F, CH 3 , i -Pr, Cy, and Ph). A linear correlation between v (CO) in the IR spectra of trans -[Rh(OCOH)(CO)(PX 3 ) 2 ] and the HOMO energy of the free PX 3 molecule was found for phosphines with nonaromatic substituents X. It was concluded that the electronic state of the CO group is mainly determined by the σ-donor properties of phosphines. The distinctive features of the electronic structure of triphenylphosphine are discussed.
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Sizov et al. (2007) studied this question.
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