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- 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.

published proceedings

  • JOURNAL OF PHYSICAL CHEMISTRY

author list (cited authors)

  • SALTER, E. A., WIERZBICKI, A., SEMINARIO, J. M., HOFFMAN, N. W., EASTERLING, M. L., & MADURA, J. D.

citation count

  • 10

complete list of authors

  • SALTER, EA||WIERZBICKI, A||SEMINARIO, JM||HOFFMAN, NW||EASTERLING, ML||MADURA, JD

publication date

  • December 1994