A thorough analysis of the Cambridge Structure Database shows that π-hole/n→π* interactions with acetonitrile are abundant in the solid state, particularly when acetonitrile is coordinated to a metal. The interaction is weakly directional (P ≤ 1.5) and high level computations suggest a complexation energy of about −5 kcal mol−1.
A. Ruigrok van der Werve, Y. R. van Dijk and T. J. Mooibroek, Chem. Commun., 2018, 54, 10742 DOI: 10.1039/C8CC06797J
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