A combined theoretical and Cambridge Structural Database study of π-hole pnicogen bonding complexes between electron rich molecules and both nitro compounds and inorganic bromides (YO2Br, Y = N, P, and As).

摘要: Quantum calculations at the DFT-D3/def2-TZVPD level of theory have been used to examine complexes between O2YBr (Y═N, P, and As) molecules several Lewis bases, that is, NH3, H2O, HF. The interactions lone pair ammonia, water, hydrogen fluoride with σ-hole π-hole considered. In general, where base interacts are more favorable than those σ-hole. nature has characterized Bader atoms in (AIM). We also studied ability trifluoronitromethane nitromethane interact anions using their along an analysis Cambridge Structural Database. found a large number hits provide strong experimental support for nitryl (−NO2) group bases. some X-ray structures, interaction is crucial crystal packing influence ...