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首页> 外文期刊>RSC Advances >Exhaustive exploration of the conformational landscape of mono- and disubstituted five-membered rings by DFT and MP2 calculations
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Exhaustive exploration of the conformational landscape of mono- and disubstituted five-membered rings by DFT and MP2 calculations

机译：通过DFT和MP2计算详尽探索单和双取代五元环的构象态势

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The conformational landscape of 22 different non, mono-, and disubstituted compounds with a five-membered ring was thoroughly explored by ab initio (MP2) and DFT (B3LYP and M06-2X) methods with the 6-311+G** basis set. Our results showed that the conformational preference of these compounds was governed mainly by the specific characteristics of the substituents, with a minor influence of the level of theory employed. After a detailed analysis of the computational data, we found an interesting preference of the electronegative substituents to take pseudo-axial positions, whereas alkyl groups preferred adopting the pseudo-equatorial locations. Such preferences were pronounced with MP2 and M06-2X and underestimated by B3LYP. Despite each level of theory affording different landscapes in many cases, as a general trend, we noticed that M06-2X afforded much higher correlation with the MP2 results than B3LYP.
机译：通过从头开始（MP2）和DFT（B3LYP和M06-2X）方法（6-311 + G **基础）彻底探索了具有五元环的22种不同的非，单和双取代化合物的构象图。我们的结果表明，这些化合物的构象偏爱主要受取代基的特定特征支配，而对所用理论水平的影响较小。在对计算数据进行详细分析之后，我们发现负电取代基具有假轴向位置的有趣特征，而烷基优选采用假赤道位置。这种偏好在MP2和M06-2X中很明显，而B3LYP却低估了它们。尽管在许多情况下各个层次的理论都提供了不同的前景，但总的来说，我们注意到M06-2X与MP2结果的相关性比B3LYP高得多。

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