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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 57, Number 6
JKCSEZ 57(6)
December 20, 2013 

DFT Study on the Different Oligomers of Glycerol (n=1-4) in Gas and Aqueous Phases
Younes Valadbeigi, Hossein Farrokhpour*
Glycerol, Oligomerization, Dehydration reaction, Density functional theory, Cyclic isomers
Since a glycerol molecule has three active sites, two α and one β hydroxyl groups; it undergoes condensation by releasing water molecules to produce linear, nonlinear and heterocyclic oligomers. The Gibbs free energy (G), enthalpy (H) and internal energy (E) of 7 diglycerol, 15 triglycerol and 23 tetraglycerol isomers were calculated at B3LYP level of theory using 6-311++G(d, p) basis set, in both gas and aqueous phases. Linear oligomers, αα-diglycerol, αα, αα-triglycerol and αα, αα, αα-tetraglycerol, were found to be the most stable oligomers in aqueous phase. It was found that the stability of cyclic oligomers decreases as the size of their rings increases. Cyclic oligomers are produced by dehydration of the acyclic ones which is an endothermic reaction while its ΔG is negative. The dehydration reaction is less endothermic in aqueous phase.
684 - 690
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