Karimi, P., Sanchooli, M. (2014). Effects of structure and number of Heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study. Iranian Chemical Communication, 2(Issue 3, pp. 162-231), 173-179.
Pouya Karimi; Mahmoud Sanchooli. "Effects of structure and number of Heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study". Iranian Chemical Communication, 2, Issue 3, pp. 162-231, 2014, 173-179.
Karimi, P., Sanchooli, M. (2014). 'Effects of structure and number of Heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study', Iranian Chemical Communication, 2(Issue 3, pp. 162-231), pp. 173-179.
Karimi, P., Sanchooli, M. Effects of structure and number of Heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study. Iranian Chemical Communication, 2014; 2(Issue 3, pp. 162-231): 173-179.
Effects of structure and number of Heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study
1Department of Chemistry, Faculty of science
University of Zabol, Zabol, Iran
2Department of Chemistry, Faculty of science,
University of Zabol, Zabol, Iran
Abstract
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.
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