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An Improved Molecular Mechanics Force Field for Alcohols and Ethers
Author(s) -
Allinger Norman L.,
Chang Scott H.M.,
Glaser Donna Hindman,
Hönig Helmut
Publication year - 1980
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198000052
Subject(s) - chemistry , force field (fiction) , molecular mechanics , hydrogen bond , field (mathematics) , computational chemistry , stereochemistry , molecular dynamics , molecule , organic chemistry , quantum mechanics , physics , mathematics , pure mathematics
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.