Theoretical study of some methyl and fluoride derivatives of bis-piperidiniummethyl-thiourea as corrosion inhibitors Physical CHEMISTRY

M Oftadeh, M Geramirad, A Teymouri
Density functional theory is situated within the evolution of quantum chemistry as a facilitator of computations and a provider of new chemical insights. Various electronic reactivity indices related to ñ (r), such as Fukui function (FF), condensed Fukui function (CFF) and dual descrip-tor (DD) have been identified. Some methyl and fluoride derivatives of Bis-piperidiniummethyl-thiourea (BPMTU) as like as urea derivatives compounds can be designed as corrosion inhibitors and they were studied
more » ... the present work. We obtained a correlation relationship related to these novel compounds to predict inhibition of efficiency against the corrosion of mild steel in hydrochloric acid solution. The reactive sites with negative and positive dual descriptor were determined for each molecule. The calculations showed that several parameters as a nonlinear relationship are taken into account to characterize the inhibition activity of the designated compounds. 