Proceeding of EDISON Challenge (EDISON SW 활용 경진대회 논문집)
- 2016.03a
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- Pages.140-146
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- 2016
Local Structure Study of Liquid Phase Ethylene Glycol and 1,3-propanediol through Density Functional Theory
- Nam, Seungsoo (Department of Chemistry, Yonsei University) ;
- Sim, Eunji (Department of Chemistry, Yonsei University)
- Published : 2016.03.22
Abstract
Using density functional Theory, we studied local structure of liquid ethylene glycol and 1,3-propanediol. For both liquid, making intramolecular hydrogen bonding is not preferred, because relative energy between with and without intramolecular hydrogen bond is only -1.95kcal/mol, which is far less than intermolecular hydrogen bonding energy, about -7.5kcal/mol. Also, hydrogen bond induce polarization of hydroxyl group and make
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