Catalysis of Cumyl Hydroperoxide Decomposition by Calcium Salts and Complexes: A Kinetic Experiment and Quantum Chemical Modeling

Abstract

The kinetic and thermodynamic parameters of the decomposition of cumyl hydroperoxide in a chlorobenzene medium in the presence of calcium 2-ethylhexanoate and a complex of CaCl₂ with crown ether were experimentally obtained. The formation of intermediate complexes in the catalyst–hydroperoxide system was kinetically established. The formation of intermediate complexes was confirmed using quantum chemical modeling, their structure was optimized, and the thermodynamic characteristics of reactions with their participation were found. A mechanism of the stepwise decomposition of the intermediate was proposed.