| Li+/Be2+与DNA碱基和水相互作用的量子化学研究 |
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| 引用本文： | 宫利东,王影,于泳博,张丹,杨忠志.Li+/Be2+与DNA碱基和水相互作用的量子化学研究[J].北华大学学报(自然科学版),2015(2):167-172. |
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| 作者姓名： | 宫利东 王影 于泳博 张丹 杨忠志 |
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| 作者单位： | 辽宁师范大学化学化工学院,辽宁 大连,116029;辽宁师范大学化学化工学院,辽宁 大连,116029;辽宁师范大学化学化工学院,辽宁 大连,116029;辽宁师范大学化学化工学院,辽宁 大连,116029;辽宁师范大学化学化工学院,辽宁 大连,116029 |
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| 基金项目： | 国家自然科学基金项目，辽宁省高等学校杰出青年学者成长计划项目 |
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| 摘 要： | 采用量子化学方法 B3LYP/6-311+G(d,p)对气相中的Li+/Be2+与4种DNA碱基和水的相互作用进行研究,优化Li+/Be2+与碱基及水形成的复合物的几何结构,计算其结合能和电荷分布等.结果表明,Be2+与配体碱基及水的距离要比与Li+的距离小0.3左右;Be2+与其配体的结合能要远比与Li+的配合能大.随着水数目的增加,Li+/Be2+到配位原子的平均距离越来越大,但变化幅度较小.在复合物中,金属离子的正电荷主要转移到水中.
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| 关 键 词： | 金属离子 核酸碱基 水 量子化学计算 相互作用 |
Quantum Chemical Studies on the Interactions of Li+/Be2+with DNA Bases and H2 O |
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| Gong Lidong,Wang Ying,Yu Yongbo,Zhang Dan,Yang Zhongzhi.Quantum Chemical Studies on the Interactions of Li+/Be2+with DNA Bases and H2 O[J].Journal of Beihua University(Natural Science),2015(2):167-172. |
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| Authors: | Gong Lidong Wang Ying Yu Yongbo Zhang Dan Yang Zhongzhi |
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| Institution: | Gong Lidong;Wang Ying;Yu Yongbo;Zhang Dan;Yang Zhongzhi;School of Chemistry and Chemical Engineering,Liaoning Normal University; |
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| Abstract: | By applying quantum chemistry (QM) method,B3LYP/6-311+G(d,p),the interactions between Li+/Be2+ with the four DNA bases and water in gas-phase were investigated. The structures, binding energies and charge distributions of the base-M-( H2 O ) n ( M= Li+/Be2+, n=0 ~2 ) were studied. Results show that the distances between Be2+and its ligand atoms are smaller than those of Li+by 0. 3 ?;the binding energies between Be2+ and its ligands are much larger than those of Li+. With the increasing number of water molecules,the average distances from Li+/Be2+ to the ligand atoms enlarge gradually and insignificantly. The positive charges of cation mainly transfer to water. |
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| Keywords: | metal cation nucleic acid bases water quantum chemical calculation interaction |
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