TY - JOUR ID - 749 TI - Effects of structure and number of Heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study JO - Iranian chemical communication JA - ICC LA - en SN - 2423-4958 AU - Karimi, Pouya AU - Sanchooli, Mahmoud AD - Department of Chemistry, Faculty of science University of Zabol, Zabol, Iran AD - Department of Chemistry, Faculty of science, University of Zabol, Zabol, Iran Y1 - 2014 PY - 2014 VL - 2 IS - Issue 3, pp. 162-231, Serial No. 4 SP - 173 EP - 179 KW - π-π stacking interaction KW - benzene KW - N-substituted-coronene KW - electron charge density KW - binding energy DO - N2 - 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. UR - https://icc.journals.pnu.ac.ir/article_749.html L1 - https://icc.journals.pnu.ac.ir/article_749_3dbc0817bd9449295fdf2500432705a7.pdf ER -