GROUND-STATES OF MOLECULES .52. MNDO SCF-MO STUDY OF THE COORDINATION OF BERYLLIUM-INDENYL AND BERYLLIUM-FLUORENYL COMPLEXES

MNDO SCF-MO calculations have been carried out for the “half-sandwich” complexes formed between mono-and dibenzocyclopentadienyl anions (indenyl and fluorenyl, respectively) and BeH+ or BeCl+, Three stable isomers were located for the indenyl complexes, the calculated energies increasing with the coordination [FORMULA OMMITED] For the fluorenyl/BeH system, no minimum corresponding to an η5 isomer could be located, and the 9-η1 species was again lower in energy than the η6 isomer. The calculated structure of the latter compound showed interesting similarities with the observed crystal structure of (η5-cyclopentadienyl)(η6-fluorenyl)iron. © 1979, American Chemical Society. All rights reserved.