Structure of trans-Rh(PH3)2(CO)X (X = F, Cl) Using Hartree-Fock/MBPT(2) and Density Functional Theory Academic Article uri icon

abstract

  • 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-ζ 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.

author list (cited authors)

  • Salter, E. A., Wierzbicki, A., Seminario, J. M., Hoffman, N. W., Easterling, M. L., & Madura, J. D.

citation count

  • 8

publication date

  • December 1994