Here we use several high-level computational methods to characterize halogen bonds whose donor molecules are charged. Our primary interest is in cationic molecular ions as halogen bond donors, as these have been observed in the crystal structures of several materials. Emphasis is placed on comparing the geometric properties of these interactions to those of halogen bonds involving neutral species. The principal tools used here are symmetry adapted perturbation theory (SAPT), MP2.5, and dispersion corrected density functional theory (DFT-D3). Importantly, the effects of the crystal environment are mimicked using continuum solvation methods.

Ab initio characterization of halogen bonds involving molecular ionic halogen bond donors

253rd National Meeting (2017)

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