A computational and conceptual DFT study on the mechanism of producing 3,8-dimethyl-3H-imidazo[4,5-a]acridine-11-carbonitrile
کد مقاله : 1309-PHYSCHEM20
فاطمه زنوزی *، مریم حاله
چکیده مقاله:
In this paper, proper mechanism based on valuable thermodynamics information of producing 3,8-dimethyl-3H-imidazo[4,5-a]acridine-11-carbonitrile as a new fluorescent compound has been theoretically investigated in detail, 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 of solvent 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, losing H2O for formation of product is the rate determining step. By considering NBO information, could be understood that cyclization step has Electrophilic mechanism. Solvent effect, activation energy and free Gibbs energy for all steps were calculated.
کلیدواژه ها:
Keywords: “DFT study” “Electrophilic Mechanism” “NBO calculation” “Imidazo[4,5-a]Acridine”
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