Synthesis and corrosion inhibition evaluation of novel aminic nitrogen-bearing 1,2,4-triazole Schiff base compounds

Arafa, Wael Abdel Gayed Ahmed; El-Sayed, Nady Hashem

doi:10.5155/eurjchem.5.4.563-569.1083

Cited by 7 publications

(2 citation statements)

References 33 publications

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“…To correlate the inhibitors' molecular characteristics to their effectiveness as inhibitors, a number of quantum chemical techniques have been devised. The hypothesis of functionality of conceptual density such as DFT analysis, although, is arguably the most liked and optimistic theory in use today [37,39,[47][48][49][50][51]. A computational modelling technique called density functional theory (DFT) is frequently utilised to explore the innate characteristics of molecules.…”

Section: Introductionmentioning

confidence: 99%

Computational insights into the corrosion inhibition potential of some pyridine derivatives: A DFT approach

Thakur

Kumar²

2023

Eur J Chem

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In the present investigation, the corrosion inhibition potency of five pyridine derivatives was computationally simulated and investigated by utilizing the Density Functional Theory (DFT) technique using a basis set of B3LYP/6-31++G (d,p). The predicted corrosion inhibition capacity was shown to improve in the order of 6-(trifluoromethyl) nicotinic acid > 4-(trifluoromethyl) nicotinic acid > N-methyl-4-chloropyridine-2-carboxamide > 2-chloro-6-trifluoromethylnicotinic acid > methyl 2-aminopyridine-4-carboxylate. Anticorrosion potentials were predicted using quantum chemical variables such as energy gap (∆E) i.e. HOMO-LUMO, ionization potential (I), electron affinity (A), proportion of electrons transmitted (∆N), hardness (η), softness (σ) and electronegativity (χ) of chemical species. It was often observed that the corrosion inhibiting rate improved with enhancement of EHOMO, σ, and reduced ELUMO, ∆E and η. Additionally, the electrostatic potential (ESP) mapping revealed that the heteroatoms, including the oxygen and nitrogen atoms, were the regions of anticipated electrophilic attack. This meant that atoms of oxygen and nitrogen could form bonds between the metallic substrate atoms and the investigated inhibitors. With the findings obtained, 4-methyl-2-aminopyridine-4-carboxylate showed the highest EHOMO (-0.23167 eV), softness (12.40694 eV-1) and the lowest ELUMO (-0.7047 eV), energy gap (0.1612 eV) and hardness (0.15107 eV), therefore revealed the excellent corrosion inhibiting attribution for several crucial metals and alloys, including aluminum, mild steel, stainless steel, zinc, brass, copper, etc.

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Section: Introductionmentioning

confidence: 99%

Computational insights into the corrosion inhibition potential of some pyridine derivatives: A DFT approach

Thakur

Kumar²

2023

Eur J Chem

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“…Currently, the worldwide synthesis and biological activity of 1,2,3-triazoles are being studied rapidly. This is also evident from articles in prestigious magazines published in recent years [19][20][21][22][23]. Among the 1,2,3-triazole derivatives, various drugs with anti-tuberculosis, antiviral, antibacterial, anti-diabetic, antileishmaniasis, anti-inflammatory activities were found, and research in these areas is still ongoing [24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39].…”

Section: Introductionmentioning

confidence: 99%

Synthesis of 1,2,3-triazole derivatives based on propargyl ester of a saturated single-basic carbonic acid and para-azidobenzoic acid

Azizovich

Bakhtiyarovich²,

Sobirovich

2021

Eur J Chem

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The development of highly effective and low-toxicity nonsteroidal anti-inflammatory drugs (NSAIDs) is one of the important challenges facing modern pharmacology. To overcome this problem, many studies have been conducted on compounds containing a five-membered heterocycle containing three nitrogen atoms. The pharmacodynamics of these compounds are mainly due to their anti-inflammatory effect. Therefore, it is important to synthesize new derivatives of 1,2,3-triazoles, to determine their structure and to look for substances with anti-inflammatory activity on their basis. For the first time, the corresponding derivatives of 4-(4-(exchangeable)-1H-1,2,3-triazole-1-yl)-benzoic acid were synthesized by cycloaddition of propargyl esters of saturated carboxylic acids and para-azidobenzoic acid in the presence of copper (I) iodide. The structure of the obtained substances was analyzed by IR, 1H NMR, and MS techniques. It is proved that under the action of the catalyst in the reaction, only 1,4-isomers are formed. Factors affecting the course of the reaction were identified. Only one isomer is formed in the reaction of cyclic addition under the action of a catalyst and the effect of temperature, duration of time, and nature of the solvent on the reaction yield was studied.

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Perezone as corrosion inhibitor for AISI 1018 steel immersed in NaCl saturated with CO2

Espinoza-Vázquez

Rodríguez-Gómez

Mata

et al. 2017

J Solid State Electrochem

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Synthesis and corrosion inhibition evaluation of novel aminic nitrogen-bearing 1,2,4-triazole Schiff base compounds

Cited by 7 publications

References 33 publications

Computational insights into the corrosion inhibition potential of some pyridine derivatives: A DFT approach

Computational insights into the corrosion inhibition potential of some pyridine derivatives: A DFT approach

Synthesis of 1,2,3-triazole derivatives based on propargyl ester of a saturated single-basic carbonic acid and para-azidobenzoic acid

Perezone as corrosion inhibitor for AISI 1018 steel immersed in NaCl saturated with CO2

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