Issue 85, 2018

Intermolecular π-hole/n→π* interactions with carbon monoxide ligands in crystal structures

Abstract

A thorough analysis of the Cambridge Structure Database reveals that intermolecular π-hole/n→π* interactions with carbon monoxide ligands are abundant in the solid state and somewhat directional, particularly with fac-like M(CO)3 fragments (P < 4.0). High level DFT calculations suggest interacting energies up to about −10 kcal mol−1 for adducts of charge neutral complexes.

Graphical abstract: Intermolecular π-hole/n→π* interactions with carbon monoxide ligands in crystal structures

Supplementary files

Article information

Article type
Communication
Submitted
18 Sep 2018
Accepted
02 Oct 2018
First published
02 Oct 2018

Chem. Commun., 2018,54, 12049-12052

Intermolecular π-hole/n→π* interactions with carbon monoxide ligands in crystal structures

M. T. Doppert, H. van Overeem and T. J. Mooibroek, Chem. Commun., 2018, 54, 12049 DOI: 10.1039/C8CC07557C

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