Spectroscopic Determination of an Anion-π Bond Strength

Anstöter, Cate S.; Rogers, Joshua P.; Verlet, Jan R.R.

Abstract

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.

Citation

Anstöter, C. S., Rogers, J. P., & Verlet, J. R. (2019). Spectroscopic Determination of an Anion-π Bond Strength. Journal of the American Chemical Society, 141(15), 6132-6135. https://doi.org/10.1021/jacs.9b01345

• Journal Article Type: Article
• Online Publication Date: Apr 2, 2019
• Publication Date: Apr 17, 2019
• Deposit Date: Apr 3, 2019
• Publicly Available Date: Apr 2, 2020
• Journal: Journal of the American Chemical Society
• Print ISSN: 0002-7863
• Electronic ISSN: 1520-5126
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 141
• Issue: 15
• Pages: 6132-6135
• DOI: https://doi.org/10.1021/jacs.9b01345
• Public URL: https://durham-repository.worktribe.com/output/1299432