π-Hole/n→π* interactions with acetonitrile in crystal structures
| Authors |
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| Publication date |
28-09-2018
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| Journal |
Chemical Communications
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| Volume | Issue number |
54 | 76
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| Pages (from-to) |
10742-10745
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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 shows that π-hole/n→π* interactions with acetonitrile are abundant in the solid state, particularly when acetonitrile is coordinated to a metal. The interaction is weakly directional (P ≤ 1.5) and high level computations suggest a complexation energy of about −5 kcal mol−1.
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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/c8cc06797j
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