Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study
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...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-02-01
|
| Series: | Results in Surfaces and Interfaces |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666845924000047 |
| _version_ | 1827318571071438848 |
|---|---|
| author | Savaş Kaya Farhan Siddique Dilara Ozbakir Isin Konstantin P. Katin Vivek Asati Avni Berisha |
| author_facet | Savaş Kaya Farhan Siddique Dilara Ozbakir Isin Konstantin P. Katin Vivek Asati Avni Berisha |
| author_sort | Savaş Kaya |
| collection | DOAJ |
| description | 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 ωB97XD/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. |
| first_indexed | 2024-03-08T03:35:46Z |
| format | Article |
| id | doaj.art-f4e4239551b348ab97fcf3de53d3e167 |
| institution | Directory Open Access Journal |
| issn | 2666-8459 |
| language | English |
| last_indexed | 2024-04-25T00:04:18Z |
| publishDate | 2024-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Surfaces and Interfaces |
| spelling | doaj.art-f4e4239551b348ab97fcf3de53d3e1672024-03-14T06:16:42ZengElsevierResults in Surfaces and Interfaces2666-84592024-02-0114100184Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational studySavaş Kaya0Farhan Siddique1Dilara Ozbakir Isin2Konstantin P. Katin3Vivek Asati4Avni Berisha5Sivas Cumhuriyet University, Health Services Vocational School, Department of Pharmacy, 58140, Sivas, Turkey; Corresponding author.Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Bahauddian Zakariya University, 60800, Multan, PakistanSivas Cumhuriyet University, Faculty of Science, Department of Chemistry, 58140, Sivas, TurkeyNanoengineering in Electronics, Spintronics and Photonics Institute, National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, 115409, Moscow, Russia; Laboratory of Computational Design of Nanostructures, Nanodevices, and Nanotechnologies, Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov Str. 14/55, 119620, Moscow, RussiaDepartment of Pharmaceutical Chemistry, ISF College of Pharmacy, Moga, 142001, Punjab, IndiaDepartment of Chemistry, Faculty of Natural and Mathematics Science, University of Prishtina, 10000, Prishtina, RussiaCorrosion 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 ωB97XD/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.http://www.sciencedirect.com/science/article/pii/S2666845924000047Density functional theoryMolecular dynamicsChemical reactivity principlesCarbon steelCorrosionToxicity |
| spellingShingle | Savaş Kaya Farhan Siddique Dilara Ozbakir Isin Konstantin P. Katin Vivek Asati Avni Berisha Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study Results in Surfaces and Interfaces Density functional theory Molecular dynamics Chemical reactivity principles Carbon steel Corrosion Toxicity |
| title | Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study |
| title_full | Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study |
| title_fullStr | Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study |
| title_full_unstemmed | Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study |
| title_short | Inhibition performances of new pyrazole derivatives against the corrosion of C38 steel in acidic medium: Computational study |
| title_sort | inhibition performances of new pyrazole derivatives against the corrosion of c38 steel in acidic medium computational study |
| topic | Density functional theory Molecular dynamics Chemical reactivity principles Carbon steel Corrosion Toxicity |
| url | http://www.sciencedirect.com/science/article/pii/S2666845924000047 |
| work_keys_str_mv | AT savaskaya inhibitionperformancesofnewpyrazolederivativesagainstthecorrosionofc38steelinacidicmediumcomputationalstudy AT farhansiddique inhibitionperformancesofnewpyrazolederivativesagainstthecorrosionofc38steelinacidicmediumcomputationalstudy AT dilaraozbakirisin inhibitionperformancesofnewpyrazolederivativesagainstthecorrosionofc38steelinacidicmediumcomputationalstudy AT konstantinpkatin inhibitionperformancesofnewpyrazolederivativesagainstthecorrosionofc38steelinacidicmediumcomputationalstudy AT vivekasati inhibitionperformancesofnewpyrazolederivativesagainstthecorrosionofc38steelinacidicmediumcomputationalstudy AT avniberisha inhibitionperformancesofnewpyrazolederivativesagainstthecorrosionofc38steelinacidicmediumcomputationalstudy |