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Durham University

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Publication details for Prof. Jan R.R. Verlet

Anstöter, Cate S., Rogers, Joshua P. & Verlet, Jan R. R. (2019). Spectroscopic Determination of an Anion-π Bond Strength. Journal of the American Chemical Society 141(15): 6132-6135.

Author(s) from Durham


The anion-π bond has emerged as an important non-valence interaction in supramolecular and biological structure. Although recognized as a strong non-covalent interaction, driven by electrostatic charge-quadrupole moment and correlation interactions, benchmark experimental and computational studies on the intrinsic anion-π bond strength are scarce. Here, we present a gas-phase photoelectron spectroscopic study on the archetypical iodide-hexafluorobenzene anion-π bonded complex. In combination with high-level electronic structure calculations, the anion-π bond strength is found to be 0.53 eV (51 kJ mol−1). The interaction arises for a large part from correlation forces (~40%), with electrostatic quadrupole-anion and polarization making up most of the remainder.