Abstract
The crystal packing and intermolecular field are analyzed for solid of 11,11-disubstituted 1,6-methano[10]annulenes, and an attempt is made to compare crystal forces with the potential energy for the conformational interconversion between annulenic and norcaradienic forms. The intermolecular effects, if any, are found to be spread on the whole molecule. Rigid-body large amplitude rotations are found to be possible in some of the less heavily substituted compounds, and the barriers to such motions are calculated. The ease of rotation is related to molecular shape rather than to the packing mode. Finally, the molecular conformation and strain are discussed in terms of atomic and molecular free surfaces; the free surface of bridgehead atoms is found to describe in a simple and linear way the conformational change as the 1–6 bond distance is shortened.
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