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http://elar.urfu.ru/handle/10995/116229
Название: | Quantum Chemical Study of Heterocyclic Organic Compounds on the Corrosion Inhibition |
Авторы: | Dyari Mustafa Mamand Awat Hamad Awla Twana Mohammed Kak Anwer Hiwa Mohammad Qadr |
Дата публикации: | 2022-07 |
Издатель: | Ural Federal University Уральский федеральный университет |
Библиографическое описание: | Quantum Chemical Study of Heterocyclic Organic Compounds on the Corrosion Inhibition / Dyari Mustafa Mamand, Awat Hamad Awla, Twana Mohammed Kak Anwer, Hiwa Mohammad Qadr // Chimica Techno Acta. — 2022. — Vol. 9, No. 2. — № 20229203. |
Аннотация: | Corrosion damages all materials, necessitating replacement and inspection related expenses. Thus, the demand has increased for new corrosion inhibitor materials. The ratios of corrosion inhibition of materials are different, but organic compounds have high efficiency in aqueous corrosion inhibition for various alloys and metals. This efficiency can increase in the presence of O, N and S. The molecule provides great inhibition with the presence of both S and N atoms in the same compound. This paper investigates the 1, 3, 4-thiadiazole molecule and electronic structure of several organic compounds such as R1 and R2 which consist of different substituent groups. They were united to the ring of 1, 3, 4-thiadiazole to provide nine different derivatives. Quantum computations (density functional theory, DFT) at 6-311G++ (d, p) basis set and Becke’s three parameters hybrid (B3LYP) level were performed using Gaussian program. The purpose of this study is to determine the chemical behaviour of several heterocyclic organic compounds and to understand the process of the corrosion inhibition. |
Ключевые слова: | DFT HUMO LUMO CORROSION INHIBITION 1, 3, 4-THIADIAZOLE |
URI: | http://elar.urfu.ru/handle/10995/116229 |
Идентификатор РИНЦ: | https://www.elibrary.ru/item.asp?id=49170460 |
ISSN: | 2411-1414 |
DOI: | 10.15826/chimtech.2022.9.2.03 |
Источники: | Chimica Techno Acta. 2022. Vol. 9. № 2 |
Располагается в коллекциях: | Chimica Techno Acta |
Файлы этого ресурса:
Файл | Описание | Размер | Формат | |
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cta-2022-2-03.pdf | 675,3 kB | Adobe PDF | Просмотреть/Открыть |
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