Theoretical Studies on the Isomerizations of CH3NO2

Abstract

AbstractThe isomerizations of CH3NO2 (NM) have been investigated by density function theory (DFT) and electron density topological analysis methods. Nine isomers and eight isomerization channels were found. The connection relationship between the transition state (TS) and the isomers was confirmed by intrinsic reaction coordinate (IRC) tracing calculation. The calculation results show that in the CH3NO2→CH3ONOt process, the TS is a tight one (CH3NO2 does not break into CH3 and NO2 throughout the reaction), which is consistent with Arenass' results. A long structure transition region, which contains a four‐numbered ring → a five‐numbered ring → a four‐numbered ring → a five‐numbered ring structure, exists in CH3NOOc→CH2NOOH process. And it is the first time that a five‐numbered ring TS was found in reaction.