铁小檗碱化合物结构的密度泛函理论研究

本工作采用密度泛函理论(B3LYP)方法对铁小檗碱化合物的中性分子及离子进行了结构优化和频率计算.结果表明:无论是中性分子还是离子,铁小檗碱物化合物基态结构都是小檗碱基态结构中的与N原子相邻的C10原子上键合一个Fe原子形成的.其阳离子结构具有C_1对称性和~3A电子态;中性分子的基态结构具有C_1对称性和2A电子态;阴离子的基态结构具有C1对称性和5A电子态.当铁小檗碱物化合物的阳离子得到一个电子后,C(10)-Fe(26)及Fe(26)-H(44)的键长都有所变短;当中性分子得到一个电子变成阴离子后,C(10)-Fe(26)及Fe(26)-H(44)的键长都有所增加.

Density functional study on the structures of iron berberine compound

In this paper, the density functional theory (B3LYP) method was used in the structural optimization and frequency calculations for the neutral molecules and ions of iron berberine compounds. The results showed that whether for the neutral molecules or the ions, the ground state structures of iron berberine compounds are obtained by a C10 atom adjacent to the N atom bonded to a Fe atom of the lowest-energy structure of berberine. Its cationic structure has C1 symmetry and 3A electronic states; the ground state of the neutral molecule has C1 symmetry and 2A electronic states; and the ground state of the anion has C1 symmetry and 5A electronic states. When the cation of iron compound berberine is added one electron, the bonds lengths of both C(10)-Fe(26) and Fe(26)-H(44) of are shorter. But, if an electron is given to the neutral molecules of iron berberine compounds, the bond lengths of both C(10)-Fe(26) and Fe(26)-H(44) are increased.