Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 975, Issue 1-3, Pages 220-226Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2010.04.027
Keywords
DFT calculations; Molecular mechanics; Amino acids; Copper(II); Capillary electrophoresis
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The energies of various Cu(II) complexes have been computed at the MM and DFT levels of theory. These complexes are constituted of Cu(II) ion used as a central ion, an enantiomer of an amino acid and L-proline or trans-4-L-Hydroxy-proline (THLP) used as chiral selectors in Ligand Exchange Capillary Electrophoresis (LECE). The energy differences of the diastereomeric complexes containing implicit water molecules computed at the DFT/B3LYP/LANL2DZ level are in good agreement with the observed enantioseparations using LECE. (C) 2010 Elsevier B.V. All rights reserved.
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