Mathematical modeling for the potential energy of the aminophenol derivative azomethine molecule via Bezier surfaces and fuzzy inference system

Abstract In this study, we have managed to model the energy surface of the aminophenol derivative azomethine molecule mathematically depending on two torsion angles SC1(C9C10C12N14) and SC2(C2C1C6C11). For this purpose, firstly, discrete data obtained from Density Functional Theory calculations have been converted into continuous data with the help of the Fuzzy Inference System. Thus, it is possible to calculate energy values for untested data, which are very costly in terms of time to obtain with other methods/experiments. Then, the continuous and non-smooth surface obtained from the fuzzy inference system and representing the energy values of the molecule has been transformed into a differentiable surface with the help of Bezier surfaces. Thus, an objective function has been obtained in which global optimization methods based on the derivative (or gradient) operator could be used.