Temperature sensitivity of piperazine and its derivatives using polarizable continuum solvation model

摘要

Temperature dependency of piperazine and related amines in the temperature range 298–393 K is studied using density functional theoretical calculations. B3LYP functional and 6-311++G (d, p) basis set was used in all the calculations. From the pKa and carbamate formation reaction energy values it can be seen that the structural changes of amines have a critical effect on their behavior and that it varies significantly with temperature.