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)
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| Publication date | 02-2020 |
| Journal | Synthesis |
| Volume | Issue number | 52 | 04 |
| Pages (from-to) | 521-528 |
| Number of pages | 8 |
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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. |
| Document type | Article |
| Note | - With supplementary file. - Part of the Bürgenstock Special Section 2019 Future Stars in Organic Chemistry |
| Language | English |
| Published at |
https://doi.org/10.1055/s-0039-1690209
(Final published version)
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