In silico studies of 6-phenyl-3-(pyridin-2-yl)-1,2,4-triazine as a corrosion inhibitor for some important metals used in implants

In this work detailed DFT-based computational studies of 6-phenyl-3-(pyridin-2-yl)-1,2,4-triazine (PhPyTrz) are reported. The global reactivity descriptors and molecular electrostatic potential (MEP) were also revealed to probe the reactivity and determine the reactive centers of PhPyTrz. Some biological properties of PhPyTrz were evaluated using online tools. Corrosion inhibition properties of PhPyTrz both in the gas phase and in the aqueous medium for some important metals used in implants were also estimated by means of DFT calculations. It was established that PhPyTrz exhibits the best corrosion inhibition towards Ni and Co. It was also revealed that the corrosion inhibition power of PhPyTrz decreases in water.

Graphical abstract

We report DFT-based computational studies of 6-phenyl-3-(pyridin-2-yl)-1,2,4-triazine (PhPyTrz). Some biological properties of PhPyTrz were predicted. Corrosion inhibition properties of PhPyTrz both in gas phase and in the aqueous medium for some important metals used in implants were also estimated by DFT calculations.