Mechanistic studies of the reactions of nitrogen dioxide with dimethyl ether and methyl ethyl ether

Computational Insights into SN2 and Proton Transfer Reactions of CH3O− with NH2Y and CH3Y

“…Additionally, Table S3 provides the detailed data for the relative energy diagrams. The maximum relative variations for bond lengths and bond angles between experimental values [22,24] of reactants CH 3 Cl as well as products CH 3 OCH 3 and CH 3 OH, and the theoretical values calculated using the seven methods, are all less than 3 %. Similar to the S N 2@N pathway, the geometries of stationary points are not significantly impacted by the MP2 and DFT functionals, with a maximum relative error of less than 6 %.…”

Advanced kinetic calculations with multi-path variational transition state theory for reactions between dimethylamine and nitrogen dioxide in atmospheric and combustion temperature ranges

“…DMA has two types of hydrogen atoms, and the H-abstraction reactions from DMA by NO 2 at N-site and C-site are denoted as R1 and R2, respectively. According to the available studies, 43,44 the H-abstraction reactions by NO 2 lead to three products, i.e., HNO 2 , cis-HONO, and trans-HONO, and these channels are denoted as Rxa, Rxb, and Rxc (x = 1 and 2), respectively. In addition, 7 different reaction channels are also identified in this work.…”