Abstract
The molecular structures of six conformations of cyclooctane were determined by ab initio geometry optimization on the 4-21G level. In good agreement with a previous gas electron diffraction and molecular mechanics (MM2) study, the boat-chair form ( C s symmetry) was found to be the most stable form of the compound. In general, MM2 and 4-21G conformational energies are in good agreement with each other. Compared to the 4-21G structures as a reference standard, parameter differences in the MM2 structures show approximate maximum deviations of 0.003 Å for CH; 0.0065 Å for CC; 2° for HCC; and 1° for CCC.
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