| 5-氟尿嘧啶与Mg2＋配位选择性的理论研究 |
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| 引用本文： | 和芹,周莉,孙建武.5-氟尿嘧啶与Mg2＋配位选择性的理论研究[J].唐山师范学院学报,2010,32(5):1-3. |
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| 作者姓名： | 和芹 周莉 孙建武 |
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| 作者单位： | [1]唐山师范学院化学系,河北唐山063000 [2]河北省定州中学,河北定州073000 [3]河北省唐山市开滦一中,河北唐山063000 |
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| 基金项目： | 唐山师范学院发展基金资助项目 |
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| 摘 要： | 在B3LYP／6-31G（d，p）、B3LYP／6—31IG（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＋（F1206）配合物稳定性更高，NBO分析表明06、09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。
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| 关 键 词： | B3LYP 5-氟尿嘧啶 Mg2＋ NBO |
Theoretical Study of the Interaction between 5-Fluorouracil and Mg2+ |
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| HE Qin,ZHOU Li,SUN Jian Wu.Theoretical Study of the Interaction between 5-Fluorouracil and Mg2+[J].Journal of Tangshan Teachers College,2010,32(5):1-3. |
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| Authors: | HE Qin ZHOU Li SUN Jian Wu |
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| Institution: | 1. Department of Chemistry, Tangshan Teachers College, Tangshan 063000, China; 2. Hebei Dingzhou Middle School, Dingzhou 073000, China; 3. No. 1 Middle School ofKai Luan, Tangshan 063000, China) |
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| Abstract: | 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. |
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| Keywords: | B3LYP 5-fluorouracil Mg2＋ NBO |
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