L-2-hydroxypropionic acid in aqueous solution - A vibrational spectroscopic and computational study

Z. A. Fekete, T. Körtvélyesi, J. Andor, I. Pálinkó

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The hydrogen-bonded dimers of L-2-hydroxypropionic were studied by FT-IR and Raman spectroscopies and computational methods. The structures of the possible dimers were calculated at the level of ab initio (HF/6-31G(d,p)) quantum chemical method. Calculations on the isolated monomer and dimers revealed a number of possible conformers. Comparison of the calculated and the measured spectra allowed us to choose the dimers most probably present in the aqueous solution of the acid.

Original languageEnglish
Pages (from-to)159-162
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Keywords

  • FT-IR and Raman spectra
  • HF/6-31G(d,p) ab initio method
  • Hydrogen-bonded dimers
  • L-2-Hydroxypropionic acid

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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