Theoretical study of substituent effect on acridine as one model molecule of asphaltene

A series of acridine derivatives have been studied by means of B3LYP density functional theory. The molecular structures of these compounds have been obtained by means of geometry optimization and characterized as potential energy surface minima. The performance of B3LYP density functionals to describe substituent effects on acridine derivatives is investigated by the aid of the frontier orbitals, ionization energy and aromaticity. This could be used to predict the substituent effect on the chemical reactivity of acridine-like moieties in asphaltenes.