Quantum chemical investigation of structure and stability conformers ( R )‐4‐menthen‐3‐one

In this work, we study the structure and ratio of ( R )‐4‐menthen‐3‐one conformers using ab initio methods. It was shown that the methyl group in ( R )‐4‐menthen‐3‐one preferred an equatorial position. In the most stable conformer of the ( R )‐4‐menthen‐3‐one, the methyl radical of the i‐Pr group is oriented to C=C double bond, so this group has a more steric hindrance effect on double bond. The ratio of conformers in solvents increases in favor of the most stable conformer.