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An Improved Molecular Mechanics Force Field for Alcohols and Ethers
Year:
1980
Source of publication :
Israel Journal of Chemistry
Authors :
Hönig, Helmut
;
.
Volume :
20
Co-Authors:
Allinger, N.L., Department of Chemistry, University of Georgia, Athens, Georgia, 30602, United States
Chang, S.H.‐M., Department of Chemistry, University of Georgia, Athens, Georgia, 30602, United States
Glaser, D.H., Department of Chemistry, University of Georgia, Athens, Georgia, 30602, United States
Hönig, H., Department of Chemistry, University of Georgia, Athens, Georgia, 30602, United States
Facilitators :
From page:
51
To page:
56
(
Total pages:
6
)
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. Copyright © 1980 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
Note:
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More details
DOI :
10.1002/ijch.198000052
Article number:
Affiliations:
Database:
Scopus
Publication Type:
article
;
.
Language:
English
Editors' remarks:
ID:
19996
Last updated date:
02/03/2022 17:27
Creation date:
16/04/2018 23:33
Scientific Publication
An Improved Molecular Mechanics Force Field for Alcohols and Ethers
20
Allinger, N.L., Department of Chemistry, University of Georgia, Athens, Georgia, 30602, United States
Chang, S.H.‐M., Department of Chemistry, University of Georgia, Athens, Georgia, 30602, United States
Glaser, D.H., Department of Chemistry, University of Georgia, Athens, Georgia, 30602, United States
Hönig, H., Department of Chemistry, University of Georgia, Athens, Georgia, 30602, United States
An Improved Molecular Mechanics Force Field for Alcohols and Ethers
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. Copyright © 1980 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
Scientific Publication
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