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- Title
New insights into prediction of weak π–π complex association through proton-nuclear magnetic resonance analysis.
- Authors
Lin, Chenyu; Skufca, Joseph; Partch, Richard E.
- Abstract
For analysis of weak π–π complexes proton-nuclear magnetic resonance (proton-NMR) simultaneously provides information of stacking configurations and association constants 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 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.
- Subjects
NUCLEAR magnetic resonance; SUPRAMOLECULAR chemistry; MACROMOLECULES; RING currents; UNCERTAINTY
- Publication
BMC Chemistry, 2020, Vol 14, Issue 1, pN.PAG
- ISSN
2661-801X
- Publication type
Article
- DOI
10.1186/s13065-020-00718-x