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A computational study on the kinetics of unimolecular reactions of ethoxyethylperoxy radicals employing CTST and VTST

✍ Scribed by Sakai, Yasuyuki; Ando, Hiromitsu; Chakravarty, Harish Kumar; Pitsch, Heinz; Fernandes, Ravi X.


Book ID
125427104
Publisher
Elsevier Science
Year
2015
Tongue
English
Weight
673 KB
Volume
35
Category
Article
ISSN
1540-7489

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Ab initio calculations have been used to characterize the transition states for halogen abstraction by CH 3 in reactions with CF 4 , CF 3 Cl, CF 3 Br, and CF 3 I (1-4). Geometries and frequencies were obtained at the HF/6-31G(d) and levels of theory. En-MP2 Ο­ full/6-31G(d) ergy barriers were compute