5-氟尿嘧啶与Mg^(2+)配位选择性的理论研究

Theoretical Study of the Interaction between 5-Fluorouracil and Mg^(2+)

在B3LYP/6-31G(d,p)、B3LYP/6-311G(d,p)水平上对5-氟尿嘧啶(5-FU)与Mg2+配合物几何结构、稳定性进行研究,计算结果显示5-FU···Mg2+(F12O6)配合物稳定性更高,NBO分析表明O6、O9与F12位点孤对电子杂化方式不同,与Mg2+作用也存在一定差异。

The geometries and stabilities of dimers formed with 5-fluorouracil （5-FU） and Mg2＋ were studied at the level of B3LYP/6-31G（d,p） and B3LYP/6-311G（d,p）. The results showed that 5-FU…Mg2＋ （F1206） should be more stable, the NBO analysis suggested that hybrization of the lone pair of O6 and 09, as well as F12 should be more differently, thus interacted with Mg2＋ differently.