THE ROLE OF QUANTUM CHEMISTRY IN THE STUDY OF MECHANISM OF CATALYTIC OXIDATION AND OXIDATIVE AMMONOLYSIS REACTIONS
Keywords:
quantum chemistry, methylpyridines, reactivity, oxidation, oxidative ammonolysis, catalysts, mechanismAbstract
The role of quantum chemistry in the study of the reactivity and mechanism of catalytic oxidation and oxidative ammonolysis of methylaromatic compounds is discussed. The new approach based on a combination of experimental kinetic researches and quantum-chemical modeling of the active centers of vanadium oxide catalysts and their chemisorption interaction with methylpyridine molecules and the most likely products of their transformations has been developed in ICS. Application of this approach allowed to put forward hypotheses about the nature of such peculiar phenomena for catalisys, as promotion, energy compensation and synergistic effect.
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