The view on the CN–O group in the RHCNO (R=H, BH2,CH3,NH2,OH,F) iminoxy radicals by means of electron localisation function (ELF)

The topological analysis of the electron localisation function (ELF) for a variety of RHCNO iminoxy radicals shows that Z to E isomerisation results in a redistribution of electron density from the N and O lone electron pairs to the N–O and CN bonds. Substitution of R by more electronegative group is associated with increase of 〈S〉 for V1(O)∪V2(O) and decrease for V(N). The mean electron population of V(R,C) basin decreases with growing electronegativity of R. Dependence of Aiso(1H) hyperfine coupling on the R substituent may be explained as a consequence of an electron density delocalisation between the C–H and C–R bonds: V(C,H)⇔V(C,R).