Abstract
Ab initio and density functional theory methods (HF/3-21G*//HF/3-21G*, MP2/3-21G*//HF/3-21G*, B3LYP/3-21G*//HF/3-21G*, B3LYP/LANL2DZ*//HF/LANL2DZ*, MP2/LANL2DZ*//HF/LANL2DZ* and HF/LANL2DZ*//HF/LANL2DZ*) used to investigate the conformational properties of cyclohexane, 1,1-dimethylcyclohexane, 1,1-di-tert-butylcyclohexane, 1,1-bis(trimethylsilanyl)cyclohexane, 1,1-bis(trimethylgermanyl)cyclohexane and 1,1-bis(trimethylstannyl)cyclohex ane showed that the energy difference between the chair and twist-boat conformations and also the ring flipping energy barrier decreases from cyclohexane, 1,1-dimethylcyclohexane to 1,1-di-tert-butylcyclohexane, and increases from 1,1-bis(trimethylsilanyl)cyclohexane, 1,1-bis(trimethylgermanyl)cyclohexane to 1,1-bis(trimethylstannyl)cyclohexane.
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