Runge–Kutta analysis for optimizing the Zn-catalyzed transesterification conditions of MA and MMA with diols to maximize monoesterified products

Terminal hydroxylated acrylates and methacrylates were prepared by catalytic transesterification of acrylates and methacrylates with diols catalyzed by a system of a tetranuclear zinc alkoxide, [Zn(tmhd)(OMe)(MeOH)]4 (1a), with 4 equiv. of 2,2′-bipyridine (L1). The reaction time to reach the equilibrium state was analyzed by kinetic studies and a curve-fitting analysis based on the Runge–Kutta method for optimizing the best reaction conditions for mono-esterification. In addition to these kinetic analyses, DFT calculations estimated a proposed mechanism of the catalytic transesterification.