THEORETICAL STUDY OF THE EFFECTS OF SUBSTITUENT an‎d QUADRUPOLE MOMENT ON π-π STACKING INTERACTIONS WITH CORONENE

Stability of the p-p 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 p-p 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 ?-? stacking interactions in complexes which direct electrostatic interactions of substituents on one ring don’t influence ? 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.