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Calculation the thermodynamic parameters of some imidazolidin-2,5-diones by using DFT method | ||
Journal of Chemical Reactivity and Synthesis | ||
دوره 12، شماره 2، شهریور 2022، صفحه 82-90 اصل مقاله (783.69 K) | ||
نوع مقاله: Research Article | ||
نویسندگان | ||
Farideh Khatib1؛ Asadollah Farhadi* 2 | ||
1Science and Research Branch Khuzestan University, Ahvaz, Iran | ||
2Faculty of Science, University of Petroleum Technology Ahwaz, 61981-44471, Ahwaz Iran | ||
چکیده | ||
The aim of present studies is to focus on the structural optimization and thermodynamic properties of some 4-aryl-imidazolidin-2,5-diones (IMs) by using density functional theory (DFT). The collected data showed that the substitution on the aryl ring can be effective on the thermodynamic properties. | ||
کلیدواژهها | ||
Imidazolidin-2,5-dione؛ Thermodynamic؛ Density Functional Theory؛ Substitution | ||
آمار تعداد مشاهده مقاله: 34 تعداد دریافت فایل اصل مقاله: 64 |