Conformational analysis. 118. Application of the molecular-mechanics method to alcohols and ethers
โ 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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๐ SIMILAR VOLUMES
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
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.