π-Hole/n→π* interactions with acetonitrile in crystal structures†,Chemical Communications

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π-Hole/n→π* interactions with acetonitrile in crystal structures†
Chemical Communications ( IF 4.3 ) Pub Date : 2018-09-03 00:00:00 , DOI: 10.1039/c8cc06797j
Ad Ruigrok van der Werve _{1,

2,

3} , Yannick Ricky van Dijk _{1,

2,

3} , Tiddo Jonathan Mooibroek _{1,

2,

3}

Affiliation

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.

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