PROBLEMS IN THE THEORETICAL STRUCTURE OF ORGANOMETALLIC MOLECULES - GENERALIZED MOLECULAR-ORBITAL, CONFIGURATION-INTERACTION CALCULATIONS ON FERROCENE
Academic Article
Overview
Identity
Additional Document Info
Other
View All
Overview
abstract
Optimization of the metal-to-ring distance in ferrocene at the HartreeFockRoothaan (HFR) level yields a bond distance about 0.25 longer than the experimental distance of 1.65 . 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.