𝔖 Bobbio Scriptorium
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Theoretical mechanistic studies on oxidation reactions of some saturated and unsaturated organic molecules

✍ Scribed by G. Ghigo; A. Maranzana; M. Causà; G. Tonachini


Book ID
105885998
Publisher
Springer
Year
2006
Tongue
English
Weight
334 KB
Volume
117
Category
Article
ISSN
1432-2234

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## Abstract The radical‐molecule reaction mechanism of CHCl~2~ and CCl~3~ with NO~2~ have been explored theoretically at the B3LYP/6‐311G(d,p) and MC‐QCISD (single‐point) levels. For the singlet potential energy surface (PES) of CHCl~2~ + NO~2~ reaction, the association of CHCl~2~ with NO~2~ was fo