π-Hole Interactions with Various Nitro Compounds Relevant for Medicine: DFT Calculations and Surveys of the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB)
| Authors |
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| Publication date |
02-2020
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| Journal |
Synthesis
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| Volume | Issue number |
52 | 04
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| Pages (from-to) |
521-528
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| Number of pages |
8
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| Organisations |
-
Faculty of Science (FNWI) - Van 't Hoff Institute for Molecular Sciences (HIMS)
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| Abstract |
Model DFT computations and a thorough evaluation of the Cambridge structural database (CSD) and the protein data bank (PDB) were conducted to assess the occurrence and significance of intermolecular π-hole interactions with various nitro compounds relevant to medicine. DFT calculations indicate interaction energies between –3.9 to –6.5 kcal·mol–1, which is in the order of typical hydrogen- and halogen-bonding interactions. Ample structural evidence for the occurrence of nitro π-hole interactions was found within the CSD and the PDB.
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| Document type |
Article
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| Note |
- With supplementary file. - Part of the Bürgenstock Special Section 2019 Future Stars in Organic Chemistry
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| Language |
English
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| Published at |
https://doi.org/10.1055/s-0039-1690209
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