Issue 76, 2018

π-Hole/n→π* interactions with acetonitrile in crystal structures

Abstract

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.

Graphical abstract: π-Hole/n→π* interactions with acetonitrile in crystal structures

Supplementary files

Article information

Article type
Communication
Submitted
22 Aug 2018
Accepted
02 Sep 2018
First published
03 Sep 2018

Chem. Commun., 2018,54, 10742-10745

π-Hole/n→π* interactions with acetonitrile in crystal structures

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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