Abstract
STO-3G MO and 4-31G MO computations on anthrone have the molecule as most stable in the planar form but also imply that significant out-of-plane motions or folding occurs at ambient temperatures. These results are consistent with a large thermal expansion coefficient for an anthrone crystal, which displays structural disorder, and with large amplitude motions of the oxygen atom. The computations are also consistent with the observation that some anthrone derivatives are planar while others display substantial folding about the C-9, C-10 direction. A comparison is given between the planar 4-31 G structure of anthrone and that of 10,10′-dianthronyl.
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