Publication:
Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study

Дата
2024
Авторы
Kaya, S.
Siddique, F.
Isin, D. O.
Katin, K.
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Издатель
Научные группы
Организационные подразделения
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Организационная единица
Институт нанотехнологий в электронике, спинтронике и фотонике
Институт ИНТЭЛ занимается научной деятельностью и подготовкой специалистов в области исследования физических принципов, проектирования и разработки технологий создания компонентной базы электроники гражданского и специального назначения, а также построения современных приборов на её основе. ​Наша основная цель – это создание и развитие научно-образовательного центра мирового уровня в области наноструктурных материалов и устройств электроники, спинтроники, фотоники, а также создание эффективной инновационной среды в области СВЧ-электронной и радиационно-стойкой компонентной базы, источников ТГц излучения, ионно-кластерных технологий материалов.​
Выпуск журнала
Аннотация
Corrosion inhibition performances of two new pyrazole derivatives, namely 5-(4-dimethylamino)phenyl)-3-(4-dimethylamino)styryl)-4,5-dihydro-1H-pyrazole-1-carbothio amide (P1) and 5-(4-dimethylamino)phenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothio amide (P2) against the corrosion of carbon steel in acidic medium are theoretically investigated by combination of the density functional theory with the molecular dynamics approach. Additionally, the toxicity and solubility of the aforementioned molecules were investigated. Quantum chemical parameters of considered molecules (calculated energy levels of HOMO and LUMO molecular orbitals as well as the gap between them, hardness, softness, chemical potential, electronegativity, electrophilicity index, nucleophilicity, electro donating power, electro accepting power, polarizability, dipole moment, metal-inhibitor interaction energy, the fraction of electrons transferred from inhibitors to metal surface, back-donation energy, Fukui indices) were calculated at B3LYP/SVP, CAM-B3lyp/TZVP and Џ?B97XD/Def2-TZVP levels of theory. Comparative calculations were performed in the gaseous phase and in the aqueous solutions. The adsorption behavior of the mentioned molecules on the Fe (110) surface was investigated with the molecular dynamics. Both considered molecules demonstrates high adsorption energies on steel surface, low toxicity and high solubility. P1 is found to be more efficient in hydrochloric acid, whereas P2 molecule is found to be more efficient in sulfuric acid.
Описание
Ключевые слова
Pyrazole , Amide , Corrosion Inhibitors , Electronegativity , Corrosion Rate Measurement , HOMO/LUMO , Corrosion
Цитирование
Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study / Kaya, S. [et al.] // Results in Surfaces and Interfaces. - 2024. - 14. - 10.1016/j.rsurfi.2024.100184
URI
https://www.doi.org/10.1016/j.rsurfi.2024.100184
 https://www.scopus.com/record/display.uri?eid=2-s2.0-85184620746&origin=resultslist
 https://openrepository.mephi.ru/handle/123456789/25791
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