New insights into prediction of weak π-π complex association through proton-nuclear magnetic resonance analysis.

ABSTRACT: For analysis of weak π-π complexes proton-nuclear magnetic resonance (proton-NMR) simultaneously provides information of stacking configurations and association constants [Formula: see text] 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 vari

SUBMITTER: Lin C 

PROVIDER: S-EPMC7602360 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature