Structure and dynamics of the Cr(CO)<inf>3</inf> complexes of triquinacene and dimethylenecyclobutene by hartree-fock and density functional methods

Abstract

Combined perturbation MO, ab initio, and experimental investigations are employed in the study of (dimethylenecyclobutene)chromium tricarbonyl and triquinacenechromium tricarbonyl. Reasonable structural trends are obtained from a variety of computational methods; however, hybrid HF/DFT methods using sufficiently large basis sets offer the most accurate results in comparison to experiment. Although substantial barriers to rotation about the metal-arene bond are predicted for both, neither barrier is high enough to restrict the dynamics to the degree where atropisomerism at the laboratory time scale would be possible. © 1996 American Chemical Society.