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   Theoretical Study of Interaction Between Thiadiazole Derivatives on Fe(110)Surface  
   
نویسنده nyijime thomas aondofa ,chahul habibat faith ,ayuba abdullahi muhammad ,iorhuna fater
منبع journal of chemistry letters - 2023 - دوره : 4 - شماره : 2 - صفحه:86 -94
چکیده    The theoretical performance of 4-methoxyphenyl-1,3,4-thiadiazole (ampt), 2-amino-5-(4-chlorophenyl)-1,3,4-thiadiazole (acpt) and 2-amino-5-phenyl-1,3,4-thiadiazole (apt) as inhibitors of iron corrosion was assessed with a view ofdetermining the mechanism of the inhibition process. the reactivity of themolecules with the computed descriptors was explored in order to define andcorrelate calculations that take into account a number of several global descriptors.results obtained by calculating adsorption or binding energies were in goodagreement with the experimentally reported results elsewhere. regarding thecomputed adsorption or binding energies, their generally low values inferred thatthe compounds are poorly adsorbed onto the surface of fe through van der waalsforces and as a result obey the mechanism of physical adsorption.in order to analyze local reactivity parameters, first- and second-order condensedfukui functions were used. simulations involving the adsorbed molecules on fe (11 0) surface were carried out through quench dynamic simulations, and themechanism of physical adsorption was established with 4-methoxyphenyl-1,3,4-thiadiazole (ampt), which has proven to be a more effective inhibitor on the fesurface than 2-amino-5-(4-chlorophenyl)-1,3,4-thiadiazole and 2-amino-5-phenyl-1,3,4-thiadiazole (apt). fukui indices values revealed that the active siteswere found to be located on the molecules heteroatoms (sulphur and nitrogen).
کلیدواژه Quench dynamic simulation ,Physical adsorption ,Iron surface ,Thiadiazole molecule ,Corrosion inhibitor
آدرس federal university of agriculture, faculty of physical sciences, department of chemistry, nigeria, federal university of agriculture, faculty of physical sciences,, department of chemistry, Nigeria, bayero university, faculty of physical sciences, department of pure and industrial chemistry, nigeria, bayero university, faculty of physical sciences, department of pure and industrial chemistry, nigeria
 
     
   
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