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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 | ||
| مقاله 3، دوره 2، Issue 3, pp. 162-231, Serial No. 4، مهر 2014، صفحه 173-179 اصل مقاله (118.96 K) | ||
| نوع مقاله: Short communication | ||
| نویسندگان | ||
| Pouya Karimi* 1؛ Mahmoud Sanchooli2 | ||
| 1Department of Chemistry, Faculty of science University of Zabol, Zabol, Iran | ||
| 2Department of Chemistry, Faculty of science, University of Zabol, Zabol, Iran | ||
| چکیده | ||
| 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. | ||
| کلیدواژهها | ||
| π-π stacking interaction؛ benzene؛ N-substituted-coronene؛ electron charge density؛ binding energy | ||
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