Theoretical study of corrosion inhibition of amides and thiosemicarbazones

被引:182
作者
Kandemirli, Fatma [1 ]
Sagdinc, Seda
机构
[1] Kocaeli Univ, Dept Chem, TR-41380 Izmit, Turkey
[2] Kocaeli Univ, Dept Phys, TR-41380 Izmit, Turkey
关键词
DFT; MNDO; Ab-initio calculations; corrosion inhibitors;
D O I
10.1016/j.corsci.2006.10.026
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
An examination of quantum chemical and corrosion inhibition studies were carried out to investigate whether any clear links exist between the results of quantum chemical calculations and the experimental efficiencies of urea (U), thiourea (TU), acetamide (A), thioacetamide (TA), semicarbazide (SC), thiosemicarbazide (TSC), methoxybenzaldehydethiosemicarbazone (MBTSC), 2-acetyl-pyridine-(4phenyl) thiosemicarbazone (2AP4PTSC), 2-acetylpyridine-(4-methyl) thiosemicarbazone (2AP4MTSC), benzointhiosemicarbazone (BZOTSC) and benzilthiosemicarbazone (BZITSC) being corrosion inhibitors. The quantum chemical calculations have been performed by using DFT, ab-initio molecular orbital and semi-empirical methods for some amides and thiosemicarbozone derivatives being corrosion inhibitors. The highest occupied molecular orbital energy (E-HOMO), lowest unoccupied molecular orbital energy (E-LUMO), the energy gap between E-HOMO and E-LUMO (Delta EHOMO-LUMO), dipole moments (mu), charges on the C, O, N, S atoms, the total energies of the molecules and the polarizabilities a), the coefficients of the development of the MO over the atomic orbital (AO) corresponding to the between atoms which a new bond is established have been calculated. The results of quantum chemical calculations and experimental efficiencies of inhibitors were subjected to correlation analysis. We have reached the conclusion that the synthesis of better corrosion inhibitors can be achieved by controlling all electronic properties and parameters of a selected group of molecules. (C) 2006 Elsevier Ltd. All rights reserved.
引用
收藏
页码:2118 / 2130
页数:13
相关论文
共 22 条
[1]   2-HYDRAZINO-6-METHYL-BENZOTHIAZOLE AS AN EFFECTIVE INHIBITOR FOR THE CORROSION OF MILD-STEEL IN ACIDIC SOLUTIONS [J].
AJMAL, M ;
MIDEEN, AS ;
QURAISHI, MA .
CORROSION SCIENCE, 1994, 36 (01) :79-84
[2]   Effect of some pyrimidinic Shciff bases on the corrosion of mild steel in hydrochloric acid solution [J].
Ashassi-Sorkhabi, H ;
Shaabani, B ;
Seifzadeh, D .
ELECTROCHIMICA ACTA, 2005, 50 (16-17) :3446-3452
[3]   MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].
BARTLETT, RJ .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401
[4]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[5]   Quantum mechanical calculations on some 4-methyl-5-substituted imidazole derivatives as acidic corrosion inhibitor for zinc [J].
Bereket, G ;
Ögretir, C ;
Yurt, A .
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2001, 571 :139-145
[6]   THE USE OF QUANTUM-MECHANICS CALCULATIONS FOR THE STUDY OF CORROSION-INHIBITORS [J].
COSTA, JM ;
LLUCH, JM .
CORROSION SCIENCE, 1984, 24 (11-1) :929-933
[7]   GROUND-STATES OF MOLECULES .38. MNDO METHOD - APPROXIMATIONS AND PARAMETERS [J].
DEWAR, MJS ;
THIEL, W .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (15) :4899-4907
[8]   Effect of molecular structure on the efficiency of amides and thiosemicarbazones used for corrosion inhibition of mild steel in hydrochloric acid [J].
Ebenso, EE ;
Ekpe, UJ ;
Ita, BI ;
Offiong, OE ;
Ibok, UJ .
MATERIALS CHEMISTRY AND PHYSICS, 1999, 60 (01) :79-90
[9]   Quantum chemistry study on the relationship between molecular structure and corrosion inhibition efficiency of amides [J].
Fang, J ;
Li, J .
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 593 :179-185
[10]  
FLEMING I, 1987, FRONTIER ORBITALS OR