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

Jacqueline M.S. Law, Szilard N. Fejer, David H. Setiadi, Gregory A. Chass, Bela Viskolcz

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4 Citations (Scopus)

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 φi and ψi backbone dihedrals.

Original languageEnglish
Pages (from-to)79-96
Number of pages18
JournalJournal of Molecular Structure: THEOCHEM
Volume722
Issue number1-3
DOIs
Publication statusPublished - May 2 2005

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Keywords

  • Ab initio
  • Glycerol
  • Glycerol models
  • Intramolecular hydrogen bonding

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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