Density Functional Theory Study on Enantiomerism of Sodium Valine Complexes in Aqueous Liquid Phase
The enantiomerism of valine monovalent sodium complex(Val→Na+)in aqueous liquid phase was studied by means of M06-2X and MN15 methods of density functional theory(DFT),combined with SMD model method for treating solvent effects.It is found that the enantiomerism of Val→Na+can be achieved by proton transfer process.Three reaction channels were investigated:α-H uses carbonyl O as transfer bridge,H of proton amino N to α-C after the transfer of α-H to carbonyl O,α-H uses amino N as transfer bridge.The calculation of potential energy surface shows that the third channel has obvious advantages,the free energy barrier of speed determination step of this reaction channel is 230.3 kJ/mol under the recessive solvent effect,and the energy barrier is reduced to a range between 122.9 kJ/mol and 123.3 kJ/mol under the dominant aqueous solvent effect.The results show that the enantiomerization process of Val→Na in aqueous liquid phase is very slow,and the sodium valine complexes can be used for long-term co-supplementation of valine and sodium ions in living organisms.
sodium valinedensity functional theorysolvent effectenantiomerismfree energy barrier
万方数据
维普
