STRUCTURE OF TRANS-RH(PH3)(2)(CO)X (X=F, CL) USING HARTREE-FOCK MBPT(2) AND DENSITY-FUNCTIONAL THEORY
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A study of trans-Rh(PH3)2(CO)X (X = F, Cl) using Hartree-Fock/many-body perturbation theory and density functional methods is presented. We report optimized Hartree-Fock and MBPT(2) structures employing effective core potentials with double- plus polarization basis sets including f-type functions. Optimized structures using density functional methods, including those with gradient-corrected exchange-correlation functionals, are also reported. Both ab initio methods yield complexes which have a slightly distorted square-planar structure with moderate bending of the phosphine ligands toward the halide. The predicted structure of the chloro complex is compared with experimental data for trans-Rh(PPh3)2(CO)Cl. 1994 American Chemical Society.