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. [ABSTRACT FROM AUTHOR]