Molecular modeling of complexes between two amino acids and copper(II): Correlation with Ligand Exchange Capillary Electrophoresis

作者：Mofaddel Nadine; Adoubel Abderrahim Ait; Morin Christophe J; De**ene Paul Louis; Dupas Georges^*

来源：Journal of Molecular Structure, 2010, 975(1-3): 220-226.

DOI：10.1016/j.molstruc.2010.04.027

• DFT calculations
• Molecular mechanics
• Amino acids
• Copper(II)
• Capillary electrophoresis

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.

• 出版日期2010-6-30