Iso-nitrous acid: spectral frequencies and possible synthetic pathways†
Abstract
Several recent computational studies have predicted the possible formation in combustion systems of the unknown species H–NO2, iso-nitrous acid. We report here high-level calculations of the harmonic vibration frequencies as an aid to identification, together with a series of intermediate-level CCSD(T) and hybrid density functional calculations for the reactions of NO2 with various hydrogen-containing molecules, viz. H2, HO2, HCHO,