Iranian chemical communication 2423-4958 2 Issue 3, pp. 162-231, Serial No. 4 2014 07 01 Effects of structure and number of Heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study 173 179 749 EN Pouya Karimi Department of Chemistry, Faculty of science University of Zabol, Zabol, Iran Mahmoud Sanchooli Department of Chemistry, Faculty of science, University of Zabol, Zabol, Iran Journal Article 2014 01 29 Stability of the π-π stacking interactions in the Ben||N-substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben is benzene and || denotes π-π stacking interaction, and N-substituted-coronene is coronene molecule which substituted with different number of N atoms). The results reveal simultaneous effects of structure and number of Heteroatom on the π-π stacking interactions with N-substituted-coronenes. Changing the number of Heteroatom N in N-substituted-coronenes and substitution of 8N-coronene with electron-withdrawing or electron-donating X groups alter the electron charge density at rings of this molecule and leads to different binding energies in the Ben||X-8N-substituted-coronene complexes. Results indicate that electron-withdrawing groups lead to higher π–π stacking binding energies compared to electron-donating ones in the Ben||X-8N-substituted-coronene complexes. https://icc.journals.pnu.ac.ir/article_749_3dbc0817bd9449295fdf2500432705a7.pdf