Open AccessAlternative mechanisms of the primary act of gas-phase monomolecular thermal decomposition of N-methyl-N’-methoxydiazene-N-oxide according to the data of quantum chemical calculations
Author(s) -
Е. В. Николаева,
Г. М. Храпковский,
И. В. Аристов,
Д Л Егоров,
А. Г. Шамов
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2052/1/012030
Subject(s) - thermal decomposition , isomerization , chemistry , oxide , alkoxy group , decomposition , azoxy , quantum chemical , methyl group , computational chemistry , medicinal chemistry , group (periodic table) , photochemistry , organic chemistry , molecule , alkyl , catalysis
The mechanisms of the primary act of thermal decomposition of the simplest representative of the series of alkoxy-NNO-azoxy compounds – N-methyl-N’-methoxydiazene-N- oxide are studied using quantum-chemical density functional methods PBE, B3LYP, wB97XD with different sets of basic functions, as well as the composite G4 method. It is shown that the most probable channel of its thermal destruction, leading to the formation of experimentally observed reaction products, is isomerization because of rotation of the OCH 3 group around the NO bond with the subsequent transfer of the CH 3 group between oxygen atoms. In this case, the transfer of the CH3 group is the limiting reaction of the thermal decomposition of N-methyl-N’-methoxydiazene-N-oxide as a whole.