Problems in the theoretical structure of organometallic molecules: generalized molecular orbital, configuration interaction calculations on ferrocene Academic Article uri icon

abstract

  • Optimization of the metal-to-ring distance in ferrocene at the HartreeFockRoothaan (HFR) level yields a bond distance about 0.25 Å longer than the experimental distance of 1.65 Å. Here we report generalized molecular orbital, configuration interaction calculations which account for the major portion of the HFR bond-distance error in ferrocene. The HFR method fails because it localizes the metal-ring orbital too strongly, and, consequently, the metal-ligand bonding is too ionic. If similar problems occur in other organometallic systems, calculations such as those reported here may be necessary to obtain accurate theoretical geometries. © 1985.

published proceedings

  • Chemical Physics Letters

author list (cited authors)

  • Taylor, T. E., & Hall, M. B

citation count

  • 36

complete list of authors

  • Taylor, Trenton E||Hall, Michael B

publication date

  • March 1985