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Computational Prediction of Dobutamine Redox Potential: Theoretical and Experimental Investigation | ||
| Iranian Journal of Analytical Chemistry | ||
| مقاله 2، دوره 8، شماره 2 - شماره پیاپی 16، آذر 2021، صفحه 9-14 اصل مقاله (904.94 K) | ||
| نوع مقاله: Full research article | ||
| شناسه دیجیتال (DOI): 10.30473/ijac.2021.59942.1206 | ||
| نویسندگان | ||
| Reza Samimi1؛ Reza Mortazavi2؛ Simin Mansouri3؛ Zohre Fathi1؛ Foroozan Hasanpour* 1 | ||
| 1Department of Chemistry, Payam Noor University, P.O. Box 19395-4697, Tehran, Iran | ||
| 2Department of Agriculture, Payam Noor University, P.O. Box 19395-4697, Tehran, Iran | ||
| 3Department of Statistics, Payam Noor University, P.O. Box 19395-4697, Tehran, Iran | ||
| چکیده | ||
| Computational and experimental approach on standard redox potential of dobutamine was developed in aqueous media. A direct and indirect calibrated B3LYP/6-311++G (d, p) method predicted the aqueous phase redox potential of dobutamine as 0.850 V Respectively. The electronic densities of dobutamine calculation at oxidation and reduction state in HOMO and LUMO proved that energies of dobutamine LUMO in oxidation form are lower than dobutamine LUMO in reduction. Therefore, the electron transfer from HOMO to LUMO in dobutamine oxidation form is easier than in dobutamine reduction form. The experimental E° was obtained using cyclic voltammetry at activated glassy carbon electrode as 0.79V versus SHE. The results show that there is a satisfactory agreement between the experimental and computational standard potential value of dobutamine. | ||
| کلیدواژه‌ها | ||
| Dobutamine؛ Density Functional Theory؛ Standard Electrode Potential؛ Cyclic Voltammetry | ||
| عنوان مقاله [English] | ||
| پیش بینی پتانسیل ردوکس دوبوتامین: بررسی محاسباتی و تجربی | ||
| نویسندگان [English] | ||
| رضا صمیمی1؛ رضا مرتضوی2؛ سیمین منصوری3؛ زهره فتحی1؛ فروزان حسن پور1 | ||
| 1گروه شیمی، دانشگاه پیام نور، تهران، ایران | ||
| 2گروه کشاورزی، دانشگاه پیام نور، تهران، ایران | ||
| 3گروه آمار، دانشگاه پیام نور، تهران، ایران | ||
| چکیده [English] | ||
| روش تجربی و محاسباتی برای تعیین پتانسیل ردوکس دوبوتامین ارائه شد. روش مستقیم و غیر مستقیم با استفاده از تکنیک B3LYP/6-311++G (d, p) کالیبره شده در محیط آبی پتانسیل ردوکس دوبوتامین را 85/0 ولت پیش بینی کرد. محاسبات دانسیته الکترونی دوبوتامین در حالت اکسیداسیون و احیاء داخل اوربیتالهای HOMO وLUMO ثابت کرد که انرژی اوربیتالLUMO دوبوتامین در حالت اکسیداسیون کمتر از حالت کاهش یافته آن میباشد. بنابراین انتقال الکترون از اوربیتال HOMO به LUMO فرم کاهش یافته دوبوتامین سادهتر از فرم کاهش یافته آن میباشد. مقدار تجربی E° دوبوتامین با استفاده از ولتامتری چرخهای بر روی الکترود کربن شیشهای فعال شده 79/0 ولت نسبت به SHE بدست آمد. نتایج نشان داد که یک توافق رضایتبخشی بین مقدار تجربی و محاسباتی پتاانسیل استاندارد دوبوتامین وجود دارد. | ||
| کلیدواژه‌ها [English] | ||
| دوبوتامین, تئوری تابعی چگالی, پتانسیل استاندارد الکترود, ولتامتری چرخه ای | ||
| مراجع | ||
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