inhibitory effect of some benzothiazole derivatives on corrosion of mild steel: a computational study
نویسندگان
چکیده
inhibitory effect of three benzothiazole derivatives (1, 3-benzothiazol-2-amine (bta), 6-methyl-1, 3-benzothiazol-2-amine (mbta) and 2-amino-1, 3-benzothiazole-6-thiol (tbta)) on corrosion of carbon steel has been studied using density functional theory (dft) method in gas and aqueous phases. quantum chemical parameters such as ehomo (highest occupied molecular orbital energy), elumo (lowest unoccupied molecular orbital energy), hardness (η), polarizability (α), surface area and total negative charges on atoms (tnc) have been calculated at the b3lyp level of theory with 6-311++g** basis set. the mulliken charges of the molecules were also computed and atoms-in-molecule (aim) method suggested the fe-inhibitor interactions in these compounds are partially covalent and partially electrostatic. in good agreement with the experimental data, theoretical results showed the order of inhibitory efficiency is tbta > mbta > bta.
منابع مشابه
the effect of consciousness raising (c-r) on the reduction of translational errors: a case study
در دوره های آموزش ترجمه استادان بیشتر سعی دارند دانشجویان را با انواع متون آشنا سازند، درحالی که کمتر به خطاهای مکرر آنان در متن ترجمه شده می پردازند. اهمیت تحقیق حاضر مبنی بر ارتکاب مکرر خطاهای ترجمانی حتی بعد از گذراندن دوره های تخصصی ترجمه از سوی دانشجویان است. هدف از آن تاکید بر خطاهای رایج میان دانشجویان مترجمی و کاهش این خطاها با افزایش آگاهی و هوشیاری دانشجویان از بروز آنها است.از آنجا ک...
15 صفحه اولCorrosion inhibitory action of some plant extracts on the corrosion of mild steel in acidic media
متن کامل
A DFT and Molecular Dynamics Study on Inhibitory Action of Three Amine Derivatives on Corrosion of Carbon Steel
Inhibition efficiencies of three amine derivatives (Diethylenetriamine (I), Triethylenetetramine (II), and Pentaethylenehexamine (III)) have been studied on corrosion of carbon steel using density functional theory (DFT) method in gas phase. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), hardness (η), po...
متن کاملa study on construction of iranian life tables: the case study of modified brass logit system
چکیده ندارد.
15 صفحه اولComputational Evaluation of Corrosion Inhibition of Four Quinoline Derivatives on Carbon Steel in Aqueous Phase
Molecular Dynamics (MD) simulation and Density Functional Theory (DFT) methods have been used to evaluate the efficiency of four quinoline derivatives on corrosion inhibition in the aqueous phase. Some quantum chemical parameters such as hardness (η), electrophilicity (w), polarizability (a), energy of the highest occupied molecular orbital (EHOMO), energy of th...
متن کاملمنابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
iranian journal of science and technology (sciences)ISSN 1028-6276
دوره 39
شماره 3 2015
کلمات کلیدی
میزبانی شده توسط پلتفرم ابری doprax.com
copyright © 2015-2023