An Improved Molecular Mechanics Force Field for Alcohols and Ethers

Abstract

Abstract The MM2 force field has been extended to the title class compounds. Generally, the force field does a good job of calculating structures and energies. A number of interesting conformational problems are examined, including: conformational energies of methyl groups on oxane and 1,3‐dioxane rings, the syn‐axial methyl–hydroxyl interaction and a number of hydrogen–bonding problems, including the bifurcated hydrogen bond in axial‐5‐hydroxyl‐1,3‐dioxane.