The chair-chair interconversion of cyclohexane has been well characterized using a variety of experimental and computational techniques. Less well-studied are the cyclohexanone systems of increasing complexity including 3,3,5,5-tetramethylcyclohexanone and 2-bromo-3,3,5,5-tetramethylcyclohexanone. The potential energy surfaces, including intermediates an transition states, have been fully described using PM3, HF, DFT, MP2 and MP4 theories. In general, functionalizing cyclohexane to make the cyclohexanone and tetramethylated versions leads to more intermediates, a more complex energy landscape and lower transition state barriers.

Conformational analysis of cyclohexanone ring systems by DFT and other computational methods

245th National Meeting (2013)

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