Abstract
The geometries of certain conformations of 1,2-dioxocyclopentane, 1,2-dioxocyclohexane and 2,3-dioxobicyclo[2.2.1]heptane have been obtained by complete optimization at the SCF level using the 4-21G and 4-21G(O ∗) bases. The results for 1,2-dioxocyclohexane are compared with microwave findings, and a new set of geometric parameters derived from the ab initio parameters is used for fitting to the experimental rotation constants.
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