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Updated: Feb 4, 2026

Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
Published on: May 29, 2018
Intermolecular π-hole/n→π* interactions with carbon monoxide ligands in crystal structures
Michael Timothy Doppert1, Hannah van Overeem, Tiddo Jonathan Mooibroek
1van't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands. t.j.mooibroek@uva.nl.
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.
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