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DFT and IsoStar Analyses to Assess the Utility of σ‐ and π‐Hole Interactions for Crystal Engineering
The interpretation of 36 charge neutral ‘contact pairs’ from the IsoStar database was supported by DFT calculations of model molecules 1–12, and bimolecular adducts thereof. The ‘central groups’ are σ‐hole donors (H(2)O and aromatic C−I), π‐hole donors (R−C(O)Me, R−NO(2) and R−C(6)F(5)) and for comp...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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John Wiley and Sons Inc.
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7898519/ https://www.ncbi.nlm.nih.gov/pubmed/33241585 http://dx.doi.org/10.1002/cphc.202000927 |