| Autor: |
Chenyu Lin, Joseph Skufca, Richard E. Partch |
| Jazyk: |
angličtina |
| Rok vydání: |
2020 |
| Předmět: |
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| Zdroj: |
BMC Chemistry, Vol 14, Iss 1, Pp 1-10 (2020) |
| Druh dokumentu: |
article |
| ISSN: |
2661-801X |
| DOI: |
10.1186/s13065-020-00718-x |
| Popis: |
Abstract For analysis of weak π–π complexes proton-nuclear magnetic resonance (proton-NMR) simultaneously provides information of stacking configurations and association constants $$\left( K \right)$$ K 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 $$K$$ K among the obtained $$K$$ K estimates of a complex is considered as the best estimate of $$K$$ K due to minimum deviation from the true value of K and the multiple $$K$$ K estimates of a π–π complex could provide preferable inferences for complex geometries. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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