DOI: 10.1039/c3cp52312h

Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds

Pnictogen complexes between nitryl derivatives (NO₂X, X = CN, F, Cl, Br, NO₂, OH, CCH, and C₂H₃) and molecules acting as Lewis bases (H₂O, H₃N, CO, HCN, HNC and HCCH) have been obtained at the MP2/aug-cc-pVTZ computational level. A total of 53 minima have been located. Their energy, geometry, DFT-SAPT energy terms, electronic properties (NBO, AIM, ELF, and NCI) and NMR shieldings have been calculated and analyzed. Finally, a search in the CSD database has been carried out, showing a large number of similar interactions in crystallographic structures.