Abstract

The structure and thermochemistry of pagodane are studied by ab initio molecular orbital theory and molecular mechanics. Satisfactory agreement with the crystal geometry determined by X-ray diffraction and with the experimental heat of formation is obtained only at the highest level of theory used, HF/6-31G ∗. The predicted ΔH o f of the 4,9-bis(methoxycarbonyl) derivative of pagodane is also in reasonable agreement with experiment, −114.1 vs −107.3 kcal mol −1. In both cases, ΔH o f is derived from the ab initio energy by means of group equivalents. This method is also used to obtain the heat of formation of the bipentaprismane 2.

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