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Theoretical study on the formation mechanism of iso‐CH 2 I‐Cl
Author(s) -
Yang Guanghui,
Meng Qingtian,
Zhang Xin,
Han Keli
Publication year - 2003
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.10767
Subject(s) - isomerization , chemistry , dissociation (chemistry) , potential energy surface , photodissociation , ab initio , reaction mechanism , computational chemistry , ground state , ab initio quantum chemistry methods , photochemistry , catalysis , atomic physics , molecule , organic chemistry , physics
The dissociation and isomerization reaction mechanism on the ground‐state potential energy surface for CH 2 ClI are investigated by ab initio calculations. It is found that the isomer iso‐CH 2 I‐Cl can be produced from either the recombination of the photodissociation fragments or the isomerization reaction of CH 2 ClI, rather than from isomerization reaction of iso‐CH 2 Cl‐I. Further explanations of experimental results are also presented. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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