Numerical Modeling of Intramolecular Transformations of ortho, meta-Substituted Aromatic Nitroso Oxides

This work is focused on study of ortho, meta-substituted aromatic nitroso oxides. Nitroso oxides have unique properties due to the cis-trans isomerism phenomenon and one- and-a-half N-O bond order in the nitroso oxide fragment. This paper considers the decay reaction of aromatic nitroso oxides. Considering the complexity of aromatic nitroso oxides, conformational transformations development of a new comprehensive approach using experimental and theoretical tools alongside with mathematical methods and informational technologies is particularly relevant. The main objective of the paper is to develop an algorithm for numerical modeling of aromatic ortho, meta-substituted nitroso oxides decay process. We suggested mathematical models for decay reactions of 2,4-dimethoxyphenyl nitroso oxide and 3-trifluoromethyl-4-methoxyphenyl nitroso oxide. The kinetic modeling allowed us not only to get an agreement between quantum-chemical and experimental data, but also to estimate previously unknown rate constants including the constants for the recombination stages.