Abstract
The ground state structure of the helically twisted, configuratively unstable biaryl lactone 1,3-dimethyl-{( η 6-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.
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