Comparison study for the physical and chemical properties of aniline and its derivatives

Abstract EN

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).