Premium
Theoretical Studies on the Isomerizations of CH 3 NO 2
Author(s) -
YANG Lijuan,
LI Xiaoyan,
ZENG Yanli,
MENG Lingpeng,
ZHENG Shijun
Publication year - 2009
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200990171
Subject(s) - chemistry , isomerization , ring (chemistry) , transition state , computational chemistry , density functional theory , crystallography , organic chemistry , catalysis
The isomerizations of CH 3 NO 2 (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 CH 3 NO 2 →CH 3 ONO t process, the TS is a tight one (CH 3 NO 2 does not break into CH 3 and NO 2 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 CH 3 NOO c →CH 2 NOOH process. And it is the first time that a five‐numbered ring TS was found in reaction.