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

Intermolecular π-hole/n→π* interactions with carbon monoxide ligands in crystal structures.
Chem Commun (Camb). 2018 Oct 08;:
Authors: Doppert MT, van Overeem H, Mooibroek TJ
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.
PMID: 30294741 [PubMed - as supplied by publisher]

Source: Chemical Communications - October 8, 2018 Category: Chemistry Authors: Doppert MT, van Overeem H, Mooibroek TJ Tags: Chem Commun (Camb) Source Type: research