DFT study on the adsorption mechanism of pulegone and pulegone oxide molecules in gas and aqueous phases as effective corrosion inhibitors in Molar Hydrochloric Acid.

faska zaid

Abstract


Quantum chemical calculations, based on DFT methods at B3LYP/6-311G(d;p) level of theory, were performed, by means of the G09 set of programs, on two p-menthanic compounds.

The objective of this work was to attempt to find relationships between the intrinsic electronic properties and inhibiting efficiencies of two p-menthanique compounds, denoted P and PO, which have been previously studied experimentally as mild steel corrosion inhibitors in acidic medium. Based on these results, the Quantitative Structure–Activity Relationships (QSAR) studies allowed us to calculate the theoric inhibitive efficiencies for this p-menthanic compounds, of which the experimental study, was yet made.

The structural electronic properties of the whole p-menthanique compounds were investigated by means of number of global and local theoretical reactivity descriptors.

 The results showed that the electronic effect of the heteroatom and conjugate π double bonds markedly influenced the performance of the studied inhibitors.

 


Keywords


DFT; p-menthanic; Corrosion inhibition; Fukui function; QSAR.