A computational and conceptual DFT study on the mechanism of producing 3,8- dimethyl-3H-imidazo[4,5-a]acridine-11-carbonitrile DFT study
محل انتشار: بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰)
سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 440
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شناسه ملی سند علمی:
ISPTC20_148
تاریخ نمایه سازی: 2 تیر 1397
چکیده مقاله:
In this paper, proper mechanism based on valuable thermodynamics information of producing 3,8-dimethyl-3Himidazo[4,5-a]acridine-11-carbonitrile as a new fluorescent compound has been theoretically investigated indetail, employing DFT(density functional theory) and the polarizable continuum model (PCM).In addition gas phase calculations, the mechanism was fully investigated in methanol. Methanol for analysis ofsolvent effect, as a polar solvent, results decreasing activation energy for the tautomerization and final step,while for the cyclization step activation energy increased. Based on our theoretical calculation, final step, losingH2O for formation of product is the rate determining step. By considering NBO information, could beunderstood that cyclization step has Electrophilic mechanism. Solvent effect, activation energy and free Gibbsenergy for all steps were calculated.
کلیدواژه ها:
DFT study Electrophilic Mechanism NBO calculation Imidazo[4 ، 5-a]Acridine