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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).
Autorzy
Rok wydania
2001
Czasopismo
Numer woluminu
341
Strony
168-178
DOI
10.1016/S0009-2614(01)00471-7
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The topological analysis of the electron localisation function (ELF) for a variety of RHCNO 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 CN 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 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).
Adres publiczny
https://doi.org/10.1016/S0009-2614(01)00471-7
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