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 pair s to the N-O and C=N bonds. Substitution of R by more electronegative group is associated with increase of (S) for V-1(O) boolean OR V-2(O) and decrea se for V(N). The mean electron population of V(R,C) basin decreases with gr owing electronegativity of R. Dependence of A(iso)(H-1) hyperfine coupling on the R substituent may be explained as a consequence of an electron densi ty delocalisation between the C-H and C-R bonds: V(C, H) double left right arrow V(C. R). (C) 2001 Elsevier Science B.V. All rights reserved.