EDISON SW 활용 경진대회 논문집 (Proceeding of EDISON Challenge)
- 제5회(2016년)
- /
- Pages.140-146
- /
- 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)
- 발행 : 2016.03.22
초록
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
키워드