Local and non-local DF calculation of the structure of the helically twisted 1,3-dimethyl-{(η6-chromium-tricarbonyl)benzo}-[b]naphtho[1,2-d]pyran-6-one: a comparison

The ground state structure of the helically twisted, configuratively unstable biaryl lactone 1,3-dimethyl-{(η6-chromium-tricarbonyl)-benzo}[b]naphtho[1,2-d]pyran-6-one, the central intermediate in the stereoselective synthesis of axially chiral biaryls, was calculated using the LDA and the NL-DF methods. The results of different functionals were compared with the experimental data from an X-ray structure analysis. The DF geometries, especially those obtained through the non-local BP functional match very well with the X-ray data.