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

✍ Scribed by Nadine Mofaddel; Abderrahim Aït Adoubel; Christophe J. Morin; Paul-Louis Desbène; Georges Dupas

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 730 KB
• Volume: 975
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2010.04.027

✦ Synopsis

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-pro- line 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.