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Theoretical Mechanistic Study on the Radical−Molecule Reaction of CH 2 OH with NO 2

✍ Scribed by Zhang, Jia-xu; Li, Ze-sheng; Liu, Jing-yao; Sun, Chia-Chung

Book ID
126262586
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
184 KB
Volume
110
Category
Article
ISSN
1089-5639

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✍ Jia-Xu Zhang; Ze-Sheng Li; Jing-Yao Liu; Chia-Chung Sun 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 221 KB 👁 1 views

## 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