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