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http://dx.doi.org/10.5012/bkcs.2012.33.3.917

Conformational Preferences of Glycerol in the Gas Phase and in Water  

Jeong, Keun-Hong (Department of Chemistry, Korea Military Academy)
Byun, Byung-Jin (Department of Chemistry, Chungbuk National University)
Kang, Young-Kee (Department of Chemistry, Chungbuk National University)
Publication Information
Bulletin of the Korean Chemical Society / v.33, no.3, 2012 , pp. 917-924 More about this Journal
Abstract
The conformational study of glycerol has been carried out using the M06-2X/cc-pVTZ level of theory in the gas phase and the SMD M06-2X/cc-pVTZ level of theory in water in order to understand its conformational preferences and solvation effects. Most of the preferred conformers of glycerol have two $C_5$ hydrogen bonds in the gas phase, as found by the analysis of calorimetric data. It has been known that the solvation drove the hydrogen bonds of glycerol to be weaker and its potential surface to be fatter and that glycerol exists as an ensemble of many feasible local minima in water. The calculated populations of glycerol in the gas phase and in water are consistent with the observed values, which are better than the previously calculated ones at the G2(MP2), CBS-QB3, and SM5.42 HF/6-31G(d) levels of theory.
Keywords
Glycerol; Conformations; Hydrogen bonds; Density functional calculations; Solvation effects;
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