Computational study on energetics and structure of coronene as one of ingredients of the petroleum-refining process
محل انتشار: چهارمین همایش بین المللی نفت،گاز و پتروشیمی
سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 492
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شناسه ملی سند علمی:
ICOGPP04_005
تاریخ نمایه سازی: 13 شهریور 1396
چکیده مقاله:
Quantum chemistry methods were used to study energy data and geometry of coronene. Also, curved coronenes was considered to examine role of structure on molecular properties of polycyclic aromatic hydrocarbons (PAHs). Indeed, aromaticity at 1 Å above and 1 Å below of central rings of coronene and curved coronenes was calculated using nucleus independent chemical shift (NICS) criterion. Moreover, binary complexes which are formed from interactions of coronene with curved coronenes (or interactions of curved coronenes with each other) were considered to determine in what ways change of structure influences on π-π stacking interactions. Results indicate that curvature of coronene leads to structural changes and influences on binding energy values of the complexes.
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نویسندگان
Pouya Karimi
Department of Chemistry, Faculty of Science, University of Zabol, P.O. Box ۹۸۶۱۵-۵۳۸, Zabol, Iran
Mahmoud Sanchooli
Department of Chemistry, Faculty of Science, University of Zabol, P.O. Box ۹۸۶۱۵-۵۳۸, Zabol, Iran