Intermolecular π-hole/n→π* interactions with carbon monoxide ligands in crystal structures
| Authors |
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| Publication date |
04-11-2018
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| Journal |
Chemical Communications
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| Volume | Issue number |
54 | 85
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| Pages (from-to) |
12049-12052
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| Number of pages |
4
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| Organisations |
-
Faculty of Science (FNWI) - Van 't Hoff Institute for Molecular Sciences (HIMS)
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| 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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| Document type |
Article
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| Note |
With supplementary file
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| Language |
English
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| Published at |
https://doi.org/10.1039/c8cc07557c
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