Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition
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...
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Uralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. Elʹcina
2022-04-01
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| Series: | Chimica Techno Acta |
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| Online Access: | https://chimicatechnoacta.ru/article/view/5430 |
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| author | Dyari Mustafa Mamand Awat Hamad Awla Twana Mohammed Kak Anwer Hiwa Mohammad Qadr |
| author_facet | Dyari Mustafa Mamand Awat Hamad Awla Twana Mohammed Kak Anwer Hiwa Mohammad Qadr |
| author_sort | Dyari Mustafa Mamand |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-ca9b0f6267bd4103b09b315b0d714ff5 |
| institution | Kabale University |
| issn | 2411-1414 |
| language | English |
| publishDate | 2022-04-01 |
| publisher | Uralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. Elʹcina |
| record_format | Article |
| series | Chimica Techno Acta |
| spelling | doaj-art-ca9b0f6267bd4103b09b315b0d714ff52024-12-25T09:36:54ZengUralʹskij federalʹnyj universitet imeni pervogo Prezidenta Rossii B.N. ElʹcinaChimica Techno Acta2411-14142022-04-019210.15826/chimtech.2022.9.2.034367Quantum chemical study of heterocyclic organic compounds on the corrosion inhibitionDyari Mustafa Mamand0Awat Hamad Awla1Twana Mohammed Kak Anwer2Hiwa Mohammad Qadr3University of RaparinUniversity of RaparinUniversity of SalahaddinUniversity of RaparinCorrosion 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.https://chimicatechnoacta.ru/article/view/5430dfthumolumocorrosion inhibition1, 3, 4-thiadiazole |
| spellingShingle | Dyari Mustafa Mamand Awat Hamad Awla Twana Mohammed Kak Anwer Hiwa Mohammad Qadr Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition Chimica Techno Acta dft humo lumo corrosion inhibition 1, 3, 4-thiadiazole |
| title | Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition |
| title_full | Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition |
| title_fullStr | Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition |
| title_full_unstemmed | Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition |
| title_short | Quantum chemical study of heterocyclic organic compounds on the corrosion inhibition |
| title_sort | quantum chemical study of heterocyclic organic compounds on the corrosion inhibition |
| topic | dft humo lumo corrosion inhibition 1, 3, 4-thiadiazole |
| url | https://chimicatechnoacta.ru/article/view/5430 |
| work_keys_str_mv | AT dyarimustafamamand quantumchemicalstudyofheterocyclicorganiccompoundsonthecorrosioninhibition AT awathamadawla quantumchemicalstudyofheterocyclicorganiccompoundsonthecorrosioninhibition AT twanamohammedkakanwer quantumchemicalstudyofheterocyclicorganiccompoundsonthecorrosioninhibition AT hiwamohammadqadr quantumchemicalstudyofheterocyclicorganiccompoundsonthecorrosioninhibition |