Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591324 | Journal of Molecular Structure: THEOCHEM | 2005 | 18 Pages |
Abstract
In order to characterize the set of topologically probable glycerol-3-phosphate backbone conformers, ab initio calculations were performed on glycerol as a preliminary study. Ab initio calculations were also completed for selected congeners of glycerol, such as 1,2-difluoro-3-hydroxylpropane and 1,2,3-trifluoropropane, in order to model the effects of changing electron densities on the glycerol-3-phosphate backbone geometry. The results show that conformations having intramolecular hydrogen bonds have a lower relative energy. The O-H stretching frequencies computed in different glycerol conformations were largely dependent on Ïi and Ïi backbone dihedrals.
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Authors
Jacqueline M.S. Law, Szilard N. Fejer, David H. Setiadi, Gregory A. Chass, Bela Viskolcz,