Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches

作者: Savaş Kaya , Priyabrata Banerjee , Sourav Kr. Saha , Burak Tüzün , Cemal Kaya

DOI: 10.1039/C6RA14548E

关键词:

摘要: The adsorption and corrosion inhibition properties of some benzotriazole and phospono derivatives namely, 1-(2-pyrrolecarbonyl)-benzotriazole (PBTA), 1-(2-thienylcarbonyl)-…

参考文章(52)
Keith Wiggers, Gastric Foreign Body Removal in a Seal Journal of Chemical Education. ,vol. 31, pp. 2- ,(1969)
R.A. El-Bindary, A.A., Hussein, M.A., El-Boz, None, Molecular docking, theoretical calculations and potentiometric studies of some azo phenols Journal of Molecular Liquids. ,vol. 211, pp. 256- 267 ,(2015) , 10.1016/J.MOLLIQ.2015.06.070
Savaş Kaya, Cemal Kaya, A new equation for calculation of chemical hardness of groups and molecules Molecular Physics. ,vol. 113, pp. 1311- 1319 ,(2015) , 10.1080/00268976.2014.991771
A.K. Maayta, N.A.F. Al-Rawashdeh, Inhibition of acidic corrosion of pure aluminum by some organic compounds Corrosion Science. ,vol. 46, pp. 1129- 1140 ,(2004) , 10.1016/J.CORSCI.2003.09.009
Ime B. Obot, Eno E. Ebenso, Mwadham M. Kabanda, Metronidazole as environmentally safe corrosion inhibitor for mild steel in 0.5 M HCl: Experimental and theoretical investigation Journal of environmental chemical engineering. ,vol. 1, pp. 431- 439 ,(2013) , 10.1016/J.JECE.2013.06.007
H. Derya Leçe, Kaan C. Emregül, Orhan Atakol, Difference in the inhibitive effect of some Schiff base compounds containing oxygen, nitrogen and sulfur donors Corrosion Science. ,vol. 50, pp. 1460- 1468 ,(2008) , 10.1016/J.CORSCI.2008.01.014
IB Obot, ZM Gasem, None, Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives Corrosion Science. ,vol. 83, pp. 359- 366 ,(2014) , 10.1016/J.CORSCI.2014.03.008
Weitao Yang, Chengteh Lee, Swapan K. Ghosh, Molecular softness as the average of atomic softnesses: companion principle to the geometric mean principle for electronegativity equalization The Journal of Physical Chemistry. ,vol. 89, pp. 5412- 5414 ,(1985) , 10.1021/J100271A019
A.Y. El-Etre, Inhibition of acid corrosion of aluminum using vanillin Corrosion Science. ,vol. 43, pp. 1031- 1039 ,(2001) , 10.1016/S0010-938X(00)00127-X