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Abstract
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The kinetics and mechanisms of atmospheric reaction of methanimine (H2CNH) with nitroxyl on the singlet surface were studied
by employing DFT, MP2, and CCSD(T) methods along with the 6-311++G(3df, 3pd) and aug-cc-pVTZ basis sets. Also,
thermodynamic parameters and rate constants have been computed in the temperature range of 300–3000 K using conventional
transition state theory and RRKM theories at MP2/6-311++G(3df,3pd) level. The results show that seven adducts can be
produced. Two of them are highly thermodynamically stable (CH4+N2O and HNCNH+H2O). In kinetic point of view, HCN
+HNOHandH2CN + H2NO adducts (due to passing one corresponding low-level transition state) are favorable pathways of title
reaction.
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