Quantum chemical modeling of adsorption of thiourea derivatives, that used as inhibitors of microbiological corrosion on the iron of ST3S grade of steel
Автор: Sikachina Andrei
Журнал: Бюллетень науки и практики @bulletennauki
Рубрика: Химические науки
Статья в выпуске: 7 (20), 2017 года.
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In the published work, the process of adsorption of organic derivatives of thiourea and dicarboxylic acids (thiourea class) modeled with semi-empirical ZINDO / 1, on iron (97% in steel St3, Poland) is presented. The structures of “thiourea” for the study were chosen so that the sequential complication of the molecular structure could be traced. Such an approach, as will be shown below, reflects with high accuracy the process of protection against corrosion with bacterial content by chemisorption of an organic compound on the metal surface with the formation of a complex compound. In the course of the study, the following compositions were obtained and analyzed: the compositions of the complexes obtained, global and local electro-filter values, a graph showing the dependence of the local electrophilicity of an arbitrary heteroatom taken by the author. The graph shows the equations of the obtained lines.
Thiourea derivatives, corrosion rate, sulfate-reducing bacteria, hydrogen sulfide corrosion, chemical adsorption, st3 steel, iron, partial effective charges, global electrophilicity of the molecule, complex substances, ureids
Короткий адрес: https://sciup.org/14111679
IDR: 14111679 | DOI: 10.5281/zenodo.826469
Список литературы Quantum chemical modeling of adsorption of thiourea derivatives, that used as inhibitors of microbiological corrosion on the iron of ST3S grade of steel
- Yurt A., Duran B., Dal H. An experimental and theoretical investigation on adsorption properties of some diphenolic Schiff bases as corrosion inhibitors at acidic solution/mild steel interface//Arabian Journal of Chemistry. 2014. V. 7. №5. P. 732-740 DOI: 10.1016/j.arabjc.2010.12.010
- Dasami P. M., Parameswari K., Chitra S. Inhibition of Mild Steel Corrosion in 1M H2SO4 Medium by Benzimidazole Mannich bases//Oriental Journal of Chemistry. 2015. V. 31. №1. P. 185-191 DOI: 10.13005/ojc/310120
- Karthik D., Tamilvendan D., Prabhu G. V. Study on the inhibition of mild steel corrosion by 1,3-bis-(morpholin-4-yl-phenyl-methyl)-thiourea in hydrochloric acid medium//Journal of Saudi Chemical Society. 2014. V. 18. №6. P. 835-844 DOI: 10.1016/j.jscs.2011.10.009
- Gupta M., Mishra J., Pitre K. S. Corrosion and Inhibition Effects of Mild Steel in Hydrochloric Acid Solutions Containing Organophosphonic Acid//International Journal of Corrosion. 2013. ID 582982. 5 p DOI: 10.1155/2013/582982
- Sathiq M. A., Nasser A. J. A., Sirajudeen P. M. Adsorption and Corrosion Inhibition Effect of N-(l-Morpholinobenzyl)urea onMild Steel in Acidic Medium//E-Journal of Chemistry. 2011. V. 8. №2. P. 621-628 DOI: 10.1155/2011/892548
- Scendo M., Uznanska J. Inhibition Effect of 1-Butyl-4-Methylpyridinium Tetrafluoroborate on the Corrosion of Copper in Phosphate Solutions//International Journal of Corrosion. 2011. ID 761418. 12 p DOI: 10.1155/2011/761418
- Raphael V. P., Shanmughan Sh. K., Kakkassery J. Th. Monitoring the Interaction of Two Heterocyclic Compounds on Carbon Steel by Electrochemical Polarization, Noise, and Quantum Chemical Studies//International Journal of Corrosion. 2016. ID 4204532. 10 p DOI: 10.1155/2016/4204532
- Khaled K. F., El-Maghraby A. Experimental, Monte Carlo and molecular dynamics simulations to investigate corrosion inhibition of mild steel in hydrochloric acid solutions//Arabian Journal of Chemistry. 2014. V. 7. №3. P. 319-326.
- Khodaei-Tehrani M., Niazi A. Quantum chemical studies on the corrosion inhibition of some hector bases on mild steel in acidic medium//Oriental Journal of Chemistry. 2015. V. 31. №1 DOI: 10.13005/ojc/310150
- Guo L., Ren X., Zhou Y., Xu Sh., Gong Yu., Zhang Sh. Theoretical evaluation of the corrosion inhibition performance of 1,3-thiazole and its amino derivatives//Arabian Journal of Chemistry. 2017. V. 10. №1. P. 121-130 DOI: 10.1016/j.arabjc.2015.01.005
- Karthikaiselvi R., Subhashini S. Study of adsorption properties and inhibition of mild steel corrosion in hydrochloric acid media by water soluble composite poly (vinyl alcohol-o-methoxy aniline)//Journal of the Association of Arab Universities for Basic and Applied Sciences. 2014. V. 16. P. 74-82 DOI: 10.1016/j.jaubas.2013.06.002
- Cardoso S. P., Gomes J. A. C. P., Borges L. E. P., Hollauer E. Predictive QSPR analysis of corrosion inhibitors for super 13% Cr steel in hydrochloric acid//Brazilian Journal of Chemical Engineering. 2007. V. 24. №4. P. 547-559 DOI: 10.1590/S0104-66322007000400008
- Prabhu G. V., Karthik D., Tamilvendan D. Study on the inhibition of mild steel corrosion by 1,3-bis-(morpholin-4-yl-phenyl-methyl)-thiourea in hydrochloric acid medium//Journal of Saudi Chemical Society. 2014. V. 18. №6. P. 835-844 DOI: 10.1016/j.jscs.2011.10.009
- Geethamani P., Kasthuri P. K. Adsorption and corrosion inhibition of mild steel in acidic media by expired pharmaceutical drug//Cogent Chemistry. 2015. V. 1. 1091558 DOI: 10.1080/23312009.2015.1091558
- Ghareba S., Kwan S., Omanovic S. Inhibition of carbon steel corrosion by 11-aminoundecanoic acid//J. Electrochem. Sci. Eng. 2015. V. 5. №3. P. 157-172 DOI: 10.5599/jese.242
- Nasser A. J. A., Sathiq M. A. Comparative study of N-acetamide (MMPA) and N-acetamide (MPA) as corrosion inhibitors for mild steel in sulfuric acid solution//Arabian Journal of Chemistry. 2017. V. 10. №1. P. 261-273 DOI: 10.1016/j.arabjc.2012.07.032
- Beloglazov G. S., Sikachina A. A., Beloglazov S. M. Modelling macroscopic properties of organic species on the basis of quantum chemical analysis (on an example of inhibiting efficiency of "thiourea" and acetylides against corrosion)//Solid State Phenomena. 2014. V. 225. P. 7-12 DOI: 10.4028/www.scientific.net/SSP.225
- Колесникова Н. В. Влияние производных сульфаниламидов и уреидов на электроосаждение сплава Ni-Mn, его коррозию в присутствии cульфатредуцирующих бактерий и мицелиальных грибов и абсорбцию водорода: автореф. дис. … канд. хим. наук. Калининград, 2004. 17 с.
- Anbarasi K. Electrochemical and Corrosion Inhibition Studies of Cucurbita Maxima//Oriental Journal of Chemistry. 2016. V. 32. №4. P. 2139-2145 DOI: 10.13005/ojc/320443
- Pradityana A., Sulistijono, Shahab A., Noerochim L., Susanti D. Inhibition of Corrosion of Carbon Steel in 3.5% NaCl Solution by Myrmecodia Pendans Extract//International Journal of Corrosion. ID 6058286. 6 p DOI: 10.1155/2016/6058286
- Awe F. E., Idris S. O., Abdulwahab M., Oguzie E. E. (2015). Theoretical and experimental inhibitive properties of mild steel in HCl by ethanolic extract of Boscia senegalensis//Cogent Chemistry. 2015 V. 1). 1112676.
- El-Shamy O. A. A. Semiempirical Theoretical Studies of 1,3-Benzodioxole Derivatives as Corrosion Inhibitors//International Journal of Corrosion. 2017. ID 8915967. 10 p DOI: 10.1155/2017/8915967
- Laarej K., Bouachrine M., Radi S., Kertit S., Hammouti B. Quantum Chemical Studies on the Inhibiting Effect of Bipyrazoles on Steel Corrosion in HCl//E-Journal of Chemistry. 2017. V. 7. №2. P. 419-424 DOI: 10.1155/2010/273206
- Shukla H. S., Haldar N., Udaybhanu G. Binary Mixtures of Nonyl Phenol with Alkyl Substituted Anilines as Corrosion Inhibitors for Mild Steel in Acidic Medium//E-Journal of Chemistry. 2012. V. 9. №1. P. 149-160 DOI: 10.1155/2012/278496
- Bouhrira K., Ouahiba F., Zerouali D., Hammouti B., Zertoubi M., Benchat N. The Inhibitive Effect of 2-Phenyl-3-nitroso-imidazo pyridine on the Corrosion of Steel in 0.5 M HCl Acid Solution//E-Journal of Chemistry. 2010. V. 7. №1. P. 35-42 DOI: 10.1155/2010/525606
- Nwankwo H. U., Ateba C. N., Olasunkanmi L. O., Adekunle A. S., Isabirye D. A., Onwudiwe D. C., Ebenso E. E. Synthesis, Characterization, Antimicrobial Studies and Corrosion Inhibition Potential of 1,8-dimethyl-1,3,6,8,10,13-hexaazacyclotetradecane: Experimental and Quantum Chemical Studies//Materials. 2016. V. 9. №2 DOI: 10.3390/ma9020107
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