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Ab initio quantum chemical studies of reaction mechanism for CN with CH 2 CO
Author(s) -
Zhang Weichao,
Du Benni
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20884
Subject(s) - chemistry , isomerization , ab initio , quantum chemical , reaction mechanism , dissociation (chemistry) , computational chemistry , saddle point , quantum chemistry , quantum , molecule , catalysis , physics , organic chemistry , quantum mechanics , geometry , mathematics
Six product channels have been found in the association reaction of CN + CH 2 CO, and a variety of possible complexes and saddle points along the minimum energy reaction paths have been characterized at the UMP2(full)/6‐31G( d ) level. The dominant reaction channels are the production of CH 2 CN + CO and CH 2 NC + CO. The isomerization and dissociation reactions of the major products of CH 2 CN and CH 2 NC have been investigated using the G2MP2 level. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
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