بررسی رفتار الکتروشیمیایی کورکومین در مخلوط حلال آب و اتانول با استفاده از روش‌‌ ولتامتری چرخه‌‌ای و محاسبات شیمی کوانتومی

نوع مقاله : مقاله علمی پژوهشی

نویسندگان

گروه شیمی، دانشکده علوم، دانشگاه یزد، یزد

چکیده

در این پژوهش کورکومین، مهم‌‌ترین جزء زردچوبه، با استفاده از روش های تجربی الکتروشیمیایی و روش‌‌های پیشرفته محاسباتی مورد مطالعه قرار گرفته است. رفتار الکتروشیمیایی کورکومین در مخلوط حلال آب و اتانول با استفاده از روش‌‌های ولتامتری چرخه‌‌ای و محاسبات شیمی کوانتومی مورد ارزیابی قرار گرفته است. به منظور محاسبه‌‌ی پارامترهای ترمودینامیکی از جمله تغییرات انرژی آزاد گیبس، تغییرات انتالپی و تغییرات انتروپی واکنش‌‌های اکسایش-کاهش، آزمایشات در پی‌اچ و دماهای مختلف انجام کردید. فرآیند اکسایش-کاهش کورکومین منجر به تولید محصولاتی می‌‌شود که امکان تشکیل محصولات محتمل مورد بررسی قرار گرفت. به منظور تعیین پتانسیل استاندارد ردوکس کورکومین تغییرات تابع گیبس استاندارد مخاسبه گردید و مقادیر پتانسیل استاندارد محاسبه شده در توافق خوبی با مقدار تجربی حاصی شد. تغییرات انرژی حلال‌‌پوشی واکنش مورد مطالعه در این تحقیق نیز با استفاده از روش‌های تجربی و نظری مورد بررسی قرار گرفته است که نتایج حاصل از این دو روش در توافق خوبی با یکدیگر می‌‌باشند.

کلیدواژه‌ها

موضوعات


عنوان مقاله [English]

Investigation of the electrochemical behavior of curcumin in a mixed solution of water and ethanol by means of cyclic voltammetry and quantum chemical calculations

نویسندگان [English]

  • Mansoor Namazian
  • Sima Anjomshoa
Department of Chemistry, Faculty of Science, Yazd University, Yazd, Iran
چکیده [English]

In the present work, a computational analysis of the chemical structure of curcumin, the most important component of turmeric, is carried out by means of state-of-the-art methods of calculations. High-level ab initio calculations (G4) along with reliable methods of density functional theory (DFT) have been used to study
the enol-diketo tautomerism of curcumin. The electrochemical behavior of curcumin has been also investigated by means of cyclic voltammetry and standard theoretical quantum chemical calculations in a mixed solvent of water-ethanol. The pH dependence of the redox activity of curcumin derivatives in the mixture solutions at different temperatures has been used for the experimental determination of the standard reduction potential and changes of entropy, enthalpy, and Gibbs free energy for the studied reaction. The electrooxidation process leads to several products that are studied theoretically using DFT calculations. The calculated values of E° are in good agreement with the experiment. Uniquely, the change of solvation energy for the studied reaction has been investigated by two models and the results are in perfect agreement with one another.

کلیدواژه‌ها [English]

  • curcumin
  • turmeric
  • electrochemistry
  • computational chemistry
  • redox standard potential

This is an open access article under the CC-BY-SA 4.0 license.( https://creativecommons.org/licenses/by-sa/4.0/)

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