Studying the Polymerization of Aniline on Fullerene

摘要

Polyaniline is among a family of conductive polymers, that exhibits properties similar to some metals. Accord-ingly quantum mechanical calculations have been performed to study the possible polymerization of aniline on the surface of fullerene. Several model molecules representing the polymerization of aniline are studied; polymerization is tested with fullerene and fulleropyrrolidine surfaces. Total dipole moment, ionization potential, molecular weight, molecular dimen-sion and molecular point group for C60–aniline and C60- pyrrolidine–aniline have been computed with the semiempirical PM3 method. The molecular point group has changed into C1 point group corresponding to C60 –aniline and C60- pyr-rolidine–aniline, which reflects a change in the symmetry. Results indicate also that polarization increases the calculated total dipole moment, molecular weight and molecular dimension while ionization potential has slightly decreased. Final heat of formation increases with temperature for both C60–aniline and C60–pyrrolidine aniline. This reflects the thermal stability of the polymerized aniline on both fullerene and fulleropyrrolidine. Calculated HOMO-LUMO energy indicate that polyaniline which polymerizes on fullerene is the most probable.