A non-classical puckered structure is predicted for bicyclobutane-2,4-dione (and derivatives thereof), which, according to quantum mechanical calculational, is best described in terms of formula 3. The reliability of this calculational method is supported by the fact that the structure thus calculated for 2 is in very good agreement with the experimentally determined structure of 1.
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Schleyer et al. (1984) studied this question.
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