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首页> 外文期刊>Structural Chemistry >Theoretical study of interaction of 2,6-dithiopurine with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ metal cations
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Theoretical study of interaction of 2,6-dithiopurine with Li+, Na+, K+, Be2+, Mg2+, and Ca2+ metal cations

机译：2,6-二硫代嘌呤与Li + ，Na + ，K + ，Be2 + ，Mg2 + 和Ca2 + 金属阳离子相互作用的理论研究

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摘要

The geometries of the complexes of Li+, Na+, K+, Be2+, Mg2+, and Ca2+ metal cations with different possible 2,6-dithiopurine anions (DTP) were studied. The complexes were optimized at the B3LYP level and the 6-311++G(d, p) basis set. The interactions of the metal cations at different nucleophilic sites of various possible 2,6-dithiopurine anions were considered. It was revealed that metal cations would interact with 2,6-dithiopurine anions in a bicoordinate manner. In the gas phase, the most preferred position for the interaction of Li+, Na+, and K+ cations is between the N3 and S2 sites, while all divalent cations Be2+, Mg2+, and Ca2+ prefer binding between the N7 and S6 sites of the corresponding 2,6-dithiopurine. The influence of aqueous solvent on the relative stability of different complexes has been examined using the Tomasi’s polarized continuum model. The basis set superposition error (BSSE) corrected interaction energy was also computed for complexes. The AIM theory has been applied to analyze the properties of the bond critical points (electron densities and their Laplacians) involved in the coordination between 2,6-dithiopurine anions and the metal cations. It was revealed that aqueous solution would have significant effect on the relative stability of complexes obtained by the interaction of 2,6-dithiopurine anions with Mg2+ and Ca2+ cations. The effect of metal cations on different NH and CS stretching vibrational modes of 2,6-dithiopurine has also been discussed.
机译：Li + ，Na + ，K + ，Be2 + ，Mg2 + 和Ca2 + 和两种可能存在的金属阳离子的复合物的几何形状6,6研究了-二硫代嘌呤阴离子（DTP）。在B3LYP水平和6-311 ++ G（d，p）基础集上优化了复合物。考虑了金属阳离子在各种可能的2，6-二硫代嘌呤阴离子的不同亲核位点上的相互作用。揭示了金属阳离子将以双配位方式与2，6-二硫代嘌呤阴离子相互作用。在气相中，Li + ，Na + 和K + 阳离子相互作用的最优选位置是在N3 和S2 位之间，而所有位置二价阳离子Be2 + ，Mg2 + 和Ca2 + 倾向于在相应的2,6-二硫代嘌呤的N7 和S6 位点之间结合。已使用Tomasi的极化连续谱模型检查了水性溶剂对不同配合物相对稳定性的影响。还针对复合物计算了基集叠加误差（BSSE）校正的相互作用能。 AIM理论已被用于分析与2，6-二硫代嘌呤阴离子和金属阳离子之间的配位有关的键临界点的性质（电子密度及其拉普拉斯算子）。结果表明，水溶液对2,6-二硫代嘌呤阴离子与Mg2 + 和Ca2 + 阳离子的相互作用所得到的配合物的相对稳定性有显着影响。还讨论了金属阳离子对2,6-二硫代嘌呤的不同NH和CS拉伸振动模式的影响。

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  • 来源
    《Structural Chemistry》 |2009年第2期|169-175|共7页
  • 作者

    Bang-Qing Ni; Li-Juan Xing; Hai-Jun Wang; Zhi-Xiang Song;

  • 作者单位

    School of Chemical and Material Engineering Jiangnan University Wuxi Jiangsu 214122 China;

    School of Chemical and Material Engineering Jiangnan University Wuxi Jiangsu 214122 China;

    School of Chemical and Material Engineering Jiangnan University Wuxi Jiangsu 214122 China;

    School of Chemical and Material Engineering Jiangnan University Wuxi Jiangsu 214122 China;

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  • 正文语种 eng
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  • 关键词

    2,6-Dithiopurine; Metal cations; BSSE; AIM theory;

    机译：2,6-二硫代嘌呤;金属阳离子;BSSE;AIM理论;

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