Triazole Derivatives as Corrosion Inhibitors on Iron (110) Surface: A Theoretical Study

Abstract

Corrosion inhibition potentials of triazole derivatives: 7-chloro-3-(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl) butane-2-yl] Quinozolin-1-one (TRC), 3-paranitro benzylidene amino-1,2,,4-triazolephosphate (TRP) and, 2-(2,4-difluorophenyl)-1-3-bis(1H-1,2,4-triazole-1-ol) (TRD) propan-2-ol have been studied theoretically by Quantum chemical calculations and molecular dynamics simulation.  The values of Quantum chemical parameters E_HOMO, E_LUMO, energy gap (∆E) , the energy of back donation ( ∆E _b-d), dipole moment  (µ), electronegativity (Χ), global hardness (ƞ), ionization potential (I), electron affinity (A), number of electron transfer (∆N), and  interaction energy were determined. The Quantum chemical parameters calculated revealed that TRC molecule is relatively more  nucleophilic in nature and potentially a better inhibitor. The Fukui indices values shows that the hetero atoms (N, O, and P) of the studied  compounds are responsible for their inhibitive characteristics. Calculated binding energy and adsorption energies obtained from the  Quenched molecular dynamics simulations, the relatively low values obtained were less 100 kcal/mol as such the molecules being weakly  adsorbed onto iron (110) surface by Van der Waals forces of attraction and duly obeys physical adsorption mechanism in the order TRC  >TRD > TRP. Bond length analyses were performed before and after adsorption, and the results demonstrated that the adsorption  process on the Fe (1 1 0) surface had an impact on the bond length of specific bonds in the inhibitory molecules.