Predicting protection capacities of pyrimidine-based corrosion inhibitors for mild steel/HCl interface using linear and nonlinear QSPR models.

Pyrimidine compounds have proven to be effective and efficient additives capable of protecting mild steel in acidic media. This class of organic compounds often functions as adsorption-type inhibitors of corrosion by forming a protective layer on the metallic substrate. The present study reports a computational study of forty pyrimidine compounds that have been investigated as sustainable inhibitors of mild steel corrosion in molar HCl solution.

Formamidine-Based Thiuram Disulfides as Efficient Inhibitors of Acid Corrosion of Mild Steel: Electrochemical, Surface, and Density Functional Theory/Monte Carlo Simulation Studies.

Electrochemical, surface, and density functional theory (DFT)/Monte Carlo (MC) simulation studies were used in investigating the characteristics of ,'-(disulfanne-1,2-dicarbonothioyl)bis(,'-bis(2,6-dimethylphenyl)formimidamide) (), ,'-(disulfanne-1,2-dicarbonothioyl)bis(,'-bis(2,6-diisopropylphenyl)formimidamide) (), ,'-(disulfanne-1,2-dicarbonothioyl)bis(,'-dimesitylformimidamide) (), and ,'-(disulfanne-1,2-dicarbonothioyl)bis(,'-bis(2,6-dichlorophenyl)formimidamide) () as inhibitors of acid corrosion of mild steel. The inhibitors were found to effectively reduce the rates of steel dissolution at the anode as well as cathodic hydrogen evolution. The order of inhibition efficiencies of studied compounds is (PDP/LPR/EIS: 98.

Molecular modelling of compounds used for corrosion inhibition studies: a review.

Molecular modelling of organic compounds using computational software has emerged as a powerful approach for theoretical determination of the corrosion inhibition potential of organic compounds. Some of the common techniques involved in the theoretical studies of corrosion inhibition potential and mechanisms include density functional theory (DFT), molecular dynamics (MD) and Monte Carlo (MC) simulations, and artificial neural network (ANN) and quantitative structure-activity relationship (QSAR) modeling. Using computational modelling, the chemical reactivity and corrosion inhibition activities of organic compounds can be explained.

Chromeno-carbonitriles as corrosion inhibitors for mild steel in acidic solution: electrochemical, surface and computational studies.

Three novel -hydrospiro-chromeno-carbonitriles namely, 2-amino-7,7-dimethyl-1',3',5-trioxo-1',3',5,6,7,8-hexahydrospiro[chromene-4,2'-indene]-3-carbonitrile (INH-1), 3-amino-7,7-dimethyl-2',5-dioxo-5,6,7,8-tetrahydrospiro[chromene-4,3'-indoline]-2-carbonitrile (INH-2) and 3'-amino-7',7'-dimethyl-2,5'-dioxo-5',6',7',8'-tetrahydro-2-spiro[acenaphthylene-1,4'-chromene]-2'-carbonitrile (INH-3) were synthesized using the principles of green chemistry and applied as corrosion inhibitors for mild steel in acidic medium using computational simulations and experimental methods. Experimental and computational studies revealed that inhibition effectiveness of the INHs followed the sequence: INH-3 (95.32%) > INH-2 (93.

Acridine-based thiosemicarbazones as novel inhibitors of mild steel corrosion in 1 M HCl: synthesis, electrochemical, DFT and Monte Carlo simulation studies.

Electrochemical, surface morphology, density functional theory and Monte Carlo simulation methods were employed in investigating the effects of (2,2')-2,2'-(3,3,6,6-tetramethyl-9-phenyl-3,4,6,7-tetrahydroacridine-1,8(2,5,9,10)-diylidene)bis(-phenylhydrazinecarbothioamide) (IAB-NP), (2,2')-2,2'-(3,3,6,6-tetramethyl-9-phenyl-3,4,6,7-tetrahydroacridine-1,8(2,5,9,10)-diylidene)bis(-(2,4-difluorophenyl)hydrazinecarbothioamide)IAB-ND) and (2,2')-2,2'-(3,3,6,6-tetramethyl-9-phenyl-3,4,6,7-tetrahydroacridine-1,8(2,5,9,10)-diylidene)bis(-(2-fluorophenyl) hydrazinecarbothioamide) (IAB-NF) on mild steel corrosion in 1 M HCl solution. From the studies, compounds IAB-NP, IAB-ND and IAB-NF inhibit mild steel corrosion in the acid and the protection efficiencies were found to increase with the increase in concentration of each compound. At the optimum inhibitor concentration of 1.

Synthesis of novel 1,2,4-thiadiazinane 1,1-dioxides three component SuFEx type reaction.

Herein, we report the preparation of 1,2,4-thiadiazinane 1,1-dioxides from reaction of β-aminoethane sulfonamides with dichloromethane, dibromomethane and formaldehyde as methylene donors. The β-aminoethane sulfonamides were obtained through sequential Michael addition of amines to α,β-unsaturated ethenesulfonyl fluorides followed by further DBU mediated sulfur(vi) fluoride exchange (SuFEx) reaction with amines at the S-F bond.