甘氨酸合亚铁的结构和稳定性的理论研究

Theoretical Study on the Structure and Stability of Ferrous Glycinate

采用B3LYP/6-31++G^**方法,在多重度分别为1和5的条件下,研究甘氨酸合亚铁的结构与稳定性。多重度为1的情况下,优化得到8个稳定极小构型,4个过渡态,一个二阶鞍点。多重度为5的情况下,得到6个稳定极小的构型。

The B3LYP/6-31++G^**method was applied to investigate the difference of the structure and stability of ferrous glycinate under the condition of 1 and 5 in different multiplicity.In the case of multiple degree 1,8 minima and 4 transition states and 1 secondary saddle point were obtained after the full optimization,and the stability order was obtained;in the case of multiple degree 5,6 minima were obtained after the full optimization,and the stability order was obtained.To understand experimental results,the changes in the structure parameters of different configuration due to different multiplicity were compared and the binding energy and relative energy of each conformer was calculated and analyzed detailedly.