Theoretical study of the potential energy surface and electric dipole moment of aniline

• Aniline has one stable conformer with Cs point group and two transition states with Cs and C2v symmetries.
• The orientation of the amino group has a special effect on the potential energy surface (PES) and the electric dipole moment.
• The dependence of dipole moment on amino rotation angle is quite different from PES.
• The computed transition states of aniline are highly dependent to the level of theory.

The potential energy surface (PES) of aniline was comprehensively investigated at different levels in this paper. The stable conformer of aniline has CS point group while the transition states possess CS and C2V symmetries. The computed transition states of aniline are highly dependent on the level of the computations including Hartree-Fock, Density functional and Moller–Plesset perturbation theories. The electric dipole moment of the molecule varies by the rotation of the amino group with respect to the phenyl plane, while in the range of 60–120 degrees, the changes of the dipole moment is not noticeable.

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