Studying of the electronic structure of isomers of carboxyl radicals in the framework "quantum theory of atoms in molecule"
The distribution of the electron density (ρ(r)) was found by DFT B3LYP/6-311++G(3df,3pd) and in the framework of the "quantum theory of atoms in a molecule» (QTAIM) the ρ(r) of radicals CH3(CH2)nC(O)O•, where n = 0 ÷ 8, was investigated. Comparison with carboxylic acids was performed, it is shown that the free valence in CH3(CH2)nC(O)O• completely localized at the group C(O)O●.