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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

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