For analysis of weak π–π complexes proton-nuclear magnetic resonance (proton-NMR) simultaneously provides information of stacking configurations and association constants $$\left( K \right)$$ However, an apparent issue for this approach is inconsistent/impossible constant estimation which often leads to unreasonable interpretation for π–π complexation. Whether or not this proton-dependent constant variation could be attributed to simple experimental uncertainties or to more sophisticated additional unspecific shielding effects (AUS effects) was addressed by means of hypothesis tests using a robust bootstrap technique in this report. Our analysis shows the significance of AUS effects on such variation in constant estimation. A following study using numeric simulation further reveals the variation patterns induced by AUS effects and concludes that the largest $$K$$ among the obtained $$K$$ estimates of a complex is considered as the best estimate of $$K$$ due to minimum deviation from the true value of K and the multiple $$K$$ estimates of a π–π complex could provide preferable inferences for complex geometries.

中文翻译：

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通过质子-核磁共振分析预测弱π-π缔合的新见解

为了分析弱的π-π络合物，质子-核磁共振（质子-NMR）同时提供了堆叠构型和缔合常数的信息。常数估计通常会导致对π-π络合物的不合理解释。在本报告中，通过使用稳健的自举技术进行的假设检验解决了这种依赖于质子的常数变化是否可归因于简单的实验不确定性或更复杂的其他非特异性屏蔽效应（AUS效应）。我们的分析显示了常数估计中AUS对这种变化的影响的重要性。