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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Self-Association of Isoguanine Nucleobases and Molecular Recognition of Alkaline Ions: Tetrad vs Pentad Structures
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Self-Association of Isoguanine Nucleobases and Molecular Recognition of Alkaline Ions: Tetrad vs Pentad Structures

机译：异鸟嘌呤核糖核酸酶的自缔合和碱性离子的分子识别：四价与五价结构。

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摘要

The formation of both isoguanine tetrad and isoguanine pentad alkali metal ion complexes has been reported in experimental studies. We have performed B3LYP hybrid density functional calculations on complexes between alkali metal ions and cyclic isoguanine tetrads and pentads to study a possible preference of specific ions for either pentads or tetrads. All tetrad cation complexes are strongly nonplanar, except for Li~+ complexes. Pentads form planar complexes with K~+ and Rb~+. For all investigated model systems, the polyad alkali ion interaction is the dominant contribution to the interaction energy. In tetrads, the hydrogen bond pattern changes when passing from the tetrad to the metal-ion-containing complexes. In general, the interaction energy between polyads and alkali metal ions decreases with the size of the ion. For Li~+, the interaction with the tetrad is stronger, whereas for ions with larger radii the pentad alkali metal ion interaction energy exceeds the corresponding energy for tetrads. A comparison of the interaction energies per base also indicates that the formation of tetrad ion complexes is generally favored for smaller ions, whereas for large ions the difference of the interaction energy per base in tetrads and pentads vanishes. To estimate the performance of the density functional approach for hydrogen-bonded systems, dimers of 6-amino-1 H-pyrimidin-2-one, a substructure of isoguanine, have been studied by B3LYP and Moller-Plesset perturbation theory.
机译：在实验研究中已经报道了异鸟嘌呤四联体和异鸟嘌呤五单元位碱金属离子络合物的形成。我们已经对碱金属离子与环状异鸟嘌呤四联体和五联体之间的络合物进行了B3LYP杂化密度泛函计算，以研究特定离子对于五联体或四联体的可能偏爱。除Li +络合物外，所有四价阳离子络合物都具有很强的非平面性。五角形与K〜+和Rb〜+形成平面络合物。对于所有研究的模型系统，聚酰胺碱离子相互作用是相互作用能的主要贡献。在四分体中，氢键模式从四分体转变为含金属离子的配合物时会发生变化。通常，双键与碱金属离子之间的相互作用能随离子的大小而降低。对于Li〜+，与四极体的相互作用更强，而对于具有较大半径的离子，五单元位碱金属离子的相互作用能超过四极体的相应能量。每个碱基的相互作用能的比较还表明，较小的离子通常倾向于形成四价离子络合物，而对于较大的离子，在四价体和五单元组中每碱基的相互作用能的差异就消失了。为了评估氢键体系的密度泛函方法的性能，已通过B3LYP和Moller-Plesset扰动理论研究了6-氨基-1 H-嘧啶-2-一（异鸟嘌呤的亚结构）的二聚体。

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