Triazines appear in pharmaceuticals, agrochemicals, and as building blocks for polymers used in materials science and medicine. Predicting the structure and dynamics in water as a function of pH requires reliable simulations of the pKa values for different sites for protonation. We present the initial DFT methods and continuum solvent for pKa of amines, ring nitrogens, and 2,4,6-triamino-1,3,5-triazine (melamine) derivatives. These M06-2X/6-311++G(2d,2p) calculations in SMD continuum solvent provide consistent accuracy for tested systems, use for future studies of more complex structures.

DFT simulations of the pKa values of triazines

ACS Spring Meeting 2021

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