چکیده مقاله
Density functional theory DFT at the B3lyp/6 31g d,p and HF/6 31 G d4p/ methods were performed or six N,S Compounds for mild steel in acidic medium to determine the relationship between molecular structure and their inhibition efficiencies %IE The order of inhibition efficiency obtained was Bromo 1,2,4 triazolo 4,3 a pyridine 3 thiol which corresponded with the order of most of the calculated quantum chemical parameters namely EHOMO highest occupied molecular orbital energy, ELUMO lowest unoccupied molecular orbital energy, the energy gap , The results showed that the calculated %IE of the N,S Compounds studied was found to be close to theirexperimental corrosion inhibition efficiencies
کلیدواژهها
نویسندگان
Mohammad Rizehbandi
Department of Chemistry, Faculty of Science, Guilan University, Rasht, Iran
Mahdiye Ghasemi
Department of Chemistry, Faculty of Science, Guilan University, Rasht, Iran
Hediye Ghasemi
Department of Chemistry, Sharif University of Technology, Tehran ۱۱۱۵۵ ۳۵۱۶, Iran
شیوه ارجاع
Rizehbandi, Mohammad and Ghasemi, Mahdiye and Ghasemi, Hediye,1402,Theoretical studies of some N,S-Compounds as corrosion Inhibitors for Mild steel in Acidic Medium,The 2nd international conference of advanced research of nanotechnology students,Tehran
ارائهشده در
مجموعه مقالات دومین کنفرانس بین المللی تحقیقات پیشرو دانشجویان نانو فناوری26 مهر 1402 · تهران