Arene-Perfluoroarene Interactions in Solution.

ABSTRACT: A systematic study of arene-perfluoroarene interactions in solution is presented. Using a combination of NMR titration experiments, X-ray crystallography, and computational analysis, we analyze the effects of fluorination, substituents, ring size, and solvation on the arene-perfluoroarene interaction. We find that fluorination, extension of the π systems, and enhancement of solvent polarity greatly stabilize the stacking energy up to 3 orders of magnitude (K_a = <1 to 6000 M^-1), with the highest K_a achieved for the interaction of water-soluble variants of perfluoronaphthalene and anthracene in buffered D₂O (pD = 12). Combining computational and experimental results, we conclude that this impressive binding energy is a result of entha

SUBMITTER: Lee GY 

PROVIDER: S-EPMC8327707 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature