Abstract
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)(PPh3)2], trans-[Rh(OCOR)(CO)(PPh3)2] (R = H, CH3, and CF3), and trans-[Rh(OCOH)(CO)(PX3)2], and free PX3 molecules (X = H, F, CH3, i-Pr, Cy, and Ph). A linear correlation between v(CO) in the IR spectra of trans-[Rh(OCOH)(CO)(PX3)2] and the HOMO energy of the free PX3 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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