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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Specific Solvation Effects on the Structures and Properties of Adenine-Uracil Complexes: A Theoretical ab Initio Study
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The Specific Solvation Effects on the Structures and Properties of Adenine-Uracil Complexes: A Theoretical ab Initio Study

机译：溶剂化对腺嘌呤-尿嘧啶配合物结构和性质的影响：理论从头算研究

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摘要

Ab initio quantum chemical studies at the HF level with the 6-31G~* basis set were performed for three different Watson-Crick hydrogen bonded adenine-uracil complexes in the gas phase and in a water solution approximated by the first solvation shell. Full geometry optimizations without any constraints on the planarity of these complexes were carried out. The solvent effect was modeled by explicit inclusion of seven water molecules which creates the first coordination sphere around the adenine-uracil base pair. Single point calculations were also performed at the correlated MP2/6-31~*//HF/6-31G~* level. The interaction and solvation energies were corrected for the basis set superposition error. It was shown that base pair corresponding to the standard Watson-Crick pair (denoted as AU1) is the lowest energy structure on the potential energy surface both in the gas phase and in a water solution. Only a slight deviation from planarity is observed for these complexes in both phases. Furthermore, the relative stability order of the considered WC AU hydrogen bonded complexes remains unchanged upon interaction with the water cluster although the zwitterionic form (denoted as AU3) is stabilized more compared to a rare tautomer (denoted as AU2). Some similarities and differences between the title species and the isocytosine-cytosine complexes in both phases are also discussed.
机译：在HF级和气相中，在与第一个溶剂化壳近似的水溶液中，对三种不同的Watson-Crick氢键腺嘌呤-尿嘧啶络合物进行了从头到尾的HF分子级从6-31G〜*的量子化学研究。进行了完整的几何优化，对这些配合物的平面度没有任何限制。通过明确包含七个水分子来模拟溶剂效应，这七个水分子在腺嘌呤-尿嘧啶碱基对周围创建了第一个配位球。还以相关的MP2 / 6-31〜* // HF / 6-31G〜*水平执行单点计算。校正了相互作用和溶剂化能，以消除基组叠加误差。结果表明，对应于标准沃森-克里克对的碱基对（表示为AU1）在气相和水溶液中都是势能表面上最低的能量结构。在两个阶段中，对于这些络合物仅观察到平面度的轻微偏差。此外，尽管与两性离子形式（表示为AU3）相比，与稀有互变异构体（表示为AU2）相比，两性离子形式（表示为AU3）更稳定，但所考虑的WC AU氢键结合的配合物的相对稳定性顺序保持不变。还讨论了两个阶段中标题物种和异胞嘧啶-胞嘧啶复合物之间的一些相似之处和不同之处。

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