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Approximation function for the direct calculation of rate constants and Gibbs activation energies of enantiomerization of racemic mixtures from chromatographic parameters in dynamic chromatography.
- Source :
-
Journal of chromatography. A [J Chromatogr A] 2001 Mar 16; Vol. 911 (2), pp. 167-75. - Publication Year :
- 2001
-
Abstract
- An approximation function for enantioselective dynamic chromatography of racemic mixtures of interconverting enantiomers has been derived that allows the direct calculation of enantiomerization rate constants (k1 and k(-1)) and Gibbs activation energies of enantiomerization, deltaG++ , from chromatographic parameters, i.e., retention times of the enantiomers A and B ((t(A)R and t(B)R), peak widths at half height (WA and wB) and the relative plateau height (hplateau), without computer simulation. The reaction rate constants of enantiomerization, k(-1), obtained with this approximation function, have been validated by comparison with a simulated dataset of 15,625 chromatograms. The mean, standard deviation and confidence interval show a high correlation between the approximated and simulated rate constants. The average deviation from the Gibbs activation enthalpy of enantiomerization, deltaG++, has been estimated to be as small as about +/- 0.11 RT.
- Subjects :
- Kinetics
Stereoisomerism
Thermodynamics
Chromatography methods
Subjects
Details
- Language :
- English
- ISSN :
- 0021-9673
- Volume :
- 911
- Issue :
- 2
- Database :
- MEDLINE
- Journal :
- Journal of chromatography. A
- Publication Type :
- Academic Journal
- Accession number :
- 11293578
- Full Text :
- https://doi.org/10.1016/s0021-9673(00)01259-0