Comparison Study for the Physical and Chemical Properties of Aniline and its Derivatives

Abstract

The aim of the present study was to investigate the effect of substituents on the
phenyl ring of aniline which influence the amino pKb depending on their position and
electron-donating or electron-withdrawing nature. Theoretical physical properties of
these substituents have been calculated by (AM1) and (PM3) method. These physical
properties are steric energy, dipole moment, nitrogen charge, bond length, heat of
formation, ionization potential, LUMO and electronic energy. The pKb values have
been correlated with the calculated parameters. Clearly showed that the ionization
potential and bond length parameters are affected directly on the pKb values (R=
0.97).