Probing Halogen−π versus CH−π Interactions in Molecular Balance
Jie Jian, Jordi Poater, Paul B. White, Christine J. McKenzie, F. Matthias Bickelhaupt, Jasmin Mecinović
Abstract
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.
Topics & Concepts
ChemistryHalogenBalance (ability)Computational chemistryOrganic chemistryAlkylPhysical medicine and rehabilitationMedicineCrystallography and molecular interactionsInorganic Fluorides and Related CompoundsAdvanced Chemical Physics Studies