The reaction mechanism of D-phenylalanine with Cu^＋(¹S₀, 3d¹⁰) in gas phase has been studied using density functional theory. The geometries for the reactants, intermediates, products and transition states have been fully optimized at B3LYP/6-31G* level. The single point energy of each stationary point was calculated at B3LYP/DZVP, B3LYP/[6-311＋G**(C,H,O)＋Lanl2dz(Cu)], B3LYP/6-311＋G** and MP2/6-311＋G** levels. The single potential energy surface has been obtained and the mechanism of the reaction has been confirmed according to the analysis of the calculation results.

Key words: D-phenylalanine, Cu^＋, density functional theory, reaction mechanism