New insights into prediction of weak π–π complex association through proton-nuclear magnetic resonance analysis
Year: 2020
Type: article
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 variation patterns induced by AUS effects and concludes that the largest [Formula: see text] among the obtained [Formula: see text] estimates of a complex is considered as the best estimate of [Formula: see text] due to minimum deviation from the true value of K and the multiple [Formula: see text] estimates of a π-π complex could provide preferable inferences for complex geometries.
Source: BMC Chemistry
Authors: Chenyu Lin, Joseph Skufca, Richard E. Partch
Institution: Clarkson University
Language: English
Subfield: Spectroscopy
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,170
OpenAlex ID: W3097785166