AI Article Synopsis
- The Cambridge Structure Database shows that π-hole/n→π* interactions with carbon monoxide ligands are common and somewhat directional in solid materials, especially with fac-like M(CO)3 fragments.
- High-level DFT calculations indicate that these interactions can have energies of around -10 kcal mol-1 for neutral complex adducts.
- These findings highlight the significance of these interactions in solid-state chemistry, particularly in systems involving carbon monoxide.
Article 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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| http://dx.doi.org/10.1039/c8cc07557c | DOI Listing |
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