Study on the Condensation of 2-((4-Aminophenyl)sulfonyl)ethyl Hydrogen Sulfate with Alendronic Acid: Mechanism, Kinetics, and Reactor Modeling

Abstract

Self-dispersion dyes were prepared by introducing hydrophilic phosphate groups onto the surface of carbon black. 2-((4-Aminophenyl)sulfonyl)ethyl hydrogen sulfate and alendronic acid were used as the initial reactants to synthesize the key intermediate by a one-pot method, and the reaction network in this step was identified experimentally. Subsequently, density functional theory calculations were utilized to reveal the reaction mechanism and the energy barrier. Kinetic experiments were conducted at 288.15−303.15 K, and the experimental data were fitted by the nonlinear least-squares method to determine the rate constants at various temperatures. The activation energy and pre-exponential factor were further calculated by the Arrhenius relationship. Finally, a plug flow reactor model and an axial dispersion model were developed for the concept design of industrial continuous reactors, and detailed investigations on the effects of reactor parameters such as tube length, flow rate, wall temperature, and tube diameter on the conversion and yield were conducted.