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- W3097785166 abstract "Abstract For analysis of weak π – π complexes proton-nuclear magnetic resonance (proton-NMR) simultaneously provides information of stacking configurations and association constants $$left( K right)$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mfenced> <mml:mi>K</mml:mi> </mml:mfenced> </mml:math> 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 $$K$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mi>K</mml:mi> </mml:math> among the obtained $$K$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mi>K</mml:mi> </mml:math> estimates of a complex is considered as the best estimate of $$K$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mi>K</mml:mi> </mml:math> due to minimum deviation from the true value of K and the multiple $$K$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mi>K</mml:mi> </mml:math> estimates of a π – π complex could provide preferable inferences for complex geometries." @default.
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- W3097785166 date "2020-10-30" @default.
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- W3097785166 title "New insights into prediction of weak π–π complex association through proton-nuclear magnetic resonance analysis" @default.
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- W3097785166 doi "https://doi.org/10.1186/s13065-020-00718-x" @default.
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