با همکاری مشترک انجمن علوم و فناوری‌های شیمیایی ایران

نوع مقاله : مقاله پژوهشی کامل

نویسندگان

1 گروه شیمی، دانشگاه پیام نور، تهران، ایران

2 گروه کشاورزی، دانشگاه پیام نور، تهران، ایران

3 گروه آمار، دانشگاه پیام نور، تهران، ایران

چکیده

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.

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