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Conformational analysis. 118. Application of the molecular-mechanics method to alcohols and ethers

โœ Scribed by Allinger, N. L.; Chung, D. Y.


Book ID
120238164
Publisher
American Chemical Society
Year
1976
Tongue
English
Weight
741 KB
Volume
98
Category
Article
ISSN
0002-7863

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Molecular mechanics study of conformatio
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In this article we present an extension of our modified MMZ(80) force field MMBMOD in which a potential function for hydrogen bonding in alcohols and ethers is included. The results of applying MM2(85), MM2(87), and MMBMOD on ethylene glycol, 2-methoxyethanol and 1,3-propanediol are reported and com

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We have modified the MM2(80) molecular mechanics force field for alcohols and ethers to reproduce geometric trends predicted by ab initio calculations with the 4-21G basis set. The results obtained with the modified force field are consistent with experimental evidence.