Distribution of electronic density in n-mononitroalkanes

Abstract

In the framework of “quantum theory of atoms in molecule” (QTAIM) was distribution of electronic density analyzed and inductive effect studied in trans- and gauche-isomers of n-mononitroalkanes CH3(CH2)nNO2 with n ≤ 8. Influence of NO2 is demonstrated to spread on the four neighboring NO2 groups. Association of gauche-effect with the electronic density distribution has been given adequate consideration. Definitions were formulated for the standard NO2 group and perturbed CH2 groups. It has been suggested the refinements of additive procedures for properties calculation of n-nitroalkanes as well as of big molecules containing the nitroalkane substituents.