pi-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)

摘要

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 pi-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 pi-hole interactions was found within the CSD and the PDB.