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

Abstract

Rate constants of the reactions between dimethyl amine (DMA) and NO2 are accurately determined using the advanced multi-path canonical variational theory with the small-curvature tunneling correction. To select a suitable...

Theoretical Investigation on Water-Free, Water- and Self-Assisted H-Abstraction Reactions from Dimethylamine by Hydroxy Radicals

“…Therefore, the M08-HX/ma-TZVP method with a MUD of 0.9 kcal mol −1 is finally selected as this method was also validated as the best choice for the H-abstraction reaction systems from DMA by O, O 2 , and NO 2 . 42,43 3.2. SPR Scaling Factor.…”

“…Nevertheless, this method cannot determine the correct TS for the H-abstraction reaction from the N–H bond. In our previous work on the H-abstraction reactions from DMA by O, O 2 , and NO 2 , the M08-HX/ma-TZVP method was identified as the best one with a MUD of ∼1.0 kcal mol –1 in comparison with the high-level benchmarks. , In this work, the MUD between the M08-HX/ma-TZVP and CCSD(T)/CBS methods is only 0.9 kcal mol –1 for the H-abstraction reactions from DMA by OH radicals. Hence, the M08-HX/ma-TZVP method is finally adopted for electronic structure and rate constant calculations.…”

Effect of temperature on the reaction of pristine and Au-doped SnO2 pyramid clusters with H2: A transition state theory study

“…In this theory, a transition state with an activation energy must be overcome for the reaction to proceed. The transition state theory was applied to various reactions, including gas sensing [4,5] , membranes [3] , and atmospheric and combustion reactions [6] . Tin dioxide is one of the most preferred materials in gas sensing [7,8] .…”

Modeling the kinetics of hydrogen abstraction reactions in nitrogen-containing compounds via group additivity

“…Almatarnech et al 17 studied the bimolecular and unimolecular reactions important for the decomposition of ethylamine, making use of ab initio calculations. The hydrogen abstraction reactions by HO 2 from several amines were calculated by Bao et al 18 Shang et al 19 derived rate coefficients for the reactions between dimethyl amine and NO 2 , including hydrogen transfer reactions. Apart from a limited number of accurate data available for specific model compounds, a consistent database or a method to approximate the reaction rate coefficients for a wide range of hydrogen abstraction reactions involving nitrogen-containing compounds is still lacking.…”