Various complexes of nitrogen N-oxide heterocyclic and organic halide compounds were synthesized and simulated computationally. Computational results were compared to previous efforts for the non-oxide complexes and compared to experimental results. Interaction energies and geometrical parameters were computed using the DFT method, and SCXRD was used to quantitatively measure the geometrical parameters. SCXRD results for several of these complex pairs will also be presented. Both experimental and computational results revealed strong halogen bonds within the structure, strongly supporting N-O halogen bond formation. This talk will focus on several of our recent halogen bonding structures.

Computational and crystallographic studies of heteroaromatic N-oxide halogen bonding

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.