Molecular orbital computations on lipids: an ab initio exploratory study on the conformations of glycerol and its fluorine congeners

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...

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Published inJournal of molecular structure. Theochem Vol. 722; no. 1; pp. 79 - 96
Main Authors Law, Jacqueline M.S., Fejer, Szilard N., Setiadi, David H., Chass, Gregory A., Viskolcz, Bela
Format Journal Article
LanguageEnglish
Published Elsevier B.V 02.05.2005
Subjects
Ab initio
Glycerol
Glycerol models
Intramolecular hydrogen bonding
Glycerol
Glycerol models
Intramolecular hydrogen bonding
Ab initio
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Summary: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 ϕ i and ψ i backbone dihedrals.
ISSN:0166-1280
1872-7999
DOI:10.1016/j.theochem.2004.11.049