CIVILICA We Respect the Science
(ناشر تخصصی کنفرانسهای کشور / شماره مجوز انتشارات از وزارت فرهنگ و ارشاد اسلامی: ۸۹۷۱)

گواهی نمایه سازی مقاله Effects of structure and number of heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study

عنوان مقاله: Effects of structure and number of heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study
شناسه (COI) مقاله: JR_ICC-2-3_003
منتشر شده در فصلنامه ارتباطات شیمی ایران در سال ۱۳۹۳
مشخصات نویسندگان مقاله:

Pouya Karimi - Department of Chemistry, Faculty of Science, University of Zabol, P.O. Box 98613-35856, Zabol, Iran
Mahmoud Sanchooli - Department of Chemistry, Faculty of Science, University of Zabol, P.O. Box 98613-35856, Zabol, Iran

خلاصه مقاله:
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.

کلمات کلیدی:
π-π stacking interaction, benzene, N-substituted-coronene, electron charge density, binding energy.

صفحه اختصاصی مقاله و دریافت فایل کامل: http://www.civilica.com/Paper-JR_ICC-2-3-JR_ICC-2-3_003.html