Probing Halogen-π versus CH-π Interactions in Molecular Balance.

Jie JianJordi PoaterPaul B WhiteChristine Joy McKenzie Friedrich Matthias Bickelhaupt Jasmin Mecinovic

Published in: Organic letters (2020)

Molecular balances based on the dibenzobicyclo[3.2.2]nonane template enable probing of the competition between halogen-π and CH-π interactions. Structural, NMR spectroscopic, and computational analyses revealed that the π system can favorably interact both with C-X or C-H functionalities, depending on the size of the functional group.

Keyphrases

single molecule
room temperature
molecular dynamics simulations
magnetic resonance
molecular docking
high resolution
single cell
mass spectrometry