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Spectroscopic determination of an anion-π bond strength.

Anstöter, Cate S. and Rogers, Joshua P. and Verlet, Jan R. R. (2019) 'Spectroscopic determination of an anion-π bond strength.', Journal of the American Chemical Society, 141 (15). pp. 6132-6135.


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.

Item Type:Article
Full text:(AM) Accepted Manuscript
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Publisher statement:This document is the Accepted Manuscript version of a Published Work that appeared in final form in the Journal of the American Chemical Society, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Date accepted:No date available
Date deposited:04 April 2019
Date of first online publication:02 April 2019
Date first made open access:02 April 2020

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