Increasing the accuracy and computational applicability of electronic structure calculations is a primary objective in computational quantum chemistry. In recent years, we have developed fragment-based methods to compute accurate energies and properties of large molecules. In this talk, we explore the application of our multilayer Molecules-in-Molecules (MIM) fragment-based method[1] for the study of the energies in supramolecular systems,[2] viz. macrocycles, foldamers, cages, and their anion-bound complexes. We provide an assessment of the performance of our models for the determination of the binding affinities of a range of macrocycle-anion and foldamer-anion complexes by comparison with reference coupled cluster calculations. In addition, the binding of small and large anions with single and double-helical receptors,[3] and the associated size-related modulations will be described. Finally, the use of cages as efficient anion receptors for extraction will be explored.

Computational approaches for supramolecular interaction energies: Macrocycles, foldamers, cages, and their complexes with anions

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.