theoretical study of the effects of substituent and quadrupole moment on π-π stacking interactions with coronene

stability of the π-π stacking interactions in the ben||substituted-coronene and hfben||substituted-coronene complexes was studied using the computational quantum chemistry methods (where ben and hfben are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four x groups, and x= nh2, ch3, oh, h, f, cf3, cn and no). the results reveal simultaneous effects of substituents and quadrupole moments on the π-π stacking interactions in complexes which direct electrostatic interactions of substituents on one ring don’t influence π electron cloud of the other ring. electron-withdrawing/electron-donating substituents lead to larger binding energies in the ben||substituted-coronene/hfben||substituted-coronene complexes. different electronegativity of the h and f atoms in ben and hfben which makes different quadrupole moments for these molecules affects on charge transfer (ct) and binding energy values in the ben||substituted-coronene and hfben||substituted-coronene complexes. stability on role important play effects transfer charge, fact in complexes of the studied in this work.