بررسی خاصیت بازدارنگی برخی از ایمیدازول‌ها به روی فلز مس به روش نظری و مقایسه آن با نتایج تجربی
الموضوعات :
محمدحسین قربانی
1
(استادیار، دانشکده علوم پایه، واحد تهران جنوب، دانشگاه آزاد اسلامی، تهران)
حمیده کلهر
2
(دکتری تخصصی، دانشکده علوم پایه، دانشگاه تربیت مدرس، تهران)
آرش قورچیان
3
(کارشناس ارشد، دانشکده علوم پایه، واحد تهران جنوب، دانشگاه آزاد اسلامی، تهران)
الکلمات المفتاحية: بازدارنده‌ی خوردگی, ایمیدازول, مطالعات نظری, فلز مس, تابع چگال, اختلال مولر- پلست,
ملخص المقالة :
در این تحقیق، شاخص‌های بازدارندگی خوردگی برای ترکیبات 4-متیل 1-فنیل ایمیدازول (PMI)، 4-متیل 1-(اورتو- تولیل)-ایمیدازول (O-TMI) و -متیل 1-(پارا- تولیل)-ایمیدازول (P-TMI) روی فلز مس، در محیط خنثی و پروتونه توسط شیمی محاسباتی بررسی گردید. از روش نظریه‌ی تابع چگال (DFT) و نظریه اختلال مولر-پلست (MP2) به همراه سری‌های پایه‌ی استاندارد6-31++G* استفاده گردید. ویژگی‌هایی مانند: گاف انرژی (DE)، ممان دو قطبی(m)، الکترونگاتیوی (c)، سختی (h) و کسری الکترون‌های منتقل شده از مولکول بازدارنده به اتم فلزی (DN)، در دو حالت خنثی و پروتونه و در دو فاز محاسبه شده است. مولکول p-TMI مؤثرترین بازدارنده برای محافظت از خوردگی مس می‌باشد. در انتها همبستگی مناسبی بین مقادیر DN و نتایج به‌دست آمده از روشِ تجربی به‌دست آمد.
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