## Abstract The complex doublet potential energy surface for the reaction of ^1^CHF with NO~2~, including 14 minimum isomers and 30 transition states, is explored theoretically at the B3LYP/6โ311G(d,p) and CCSD(T)/6โ311G(d,p) (singleโpoint) levels of theory. The initial association between ^1^CHF a
Theoretical Study on Reaction Mechanism of the Ketenylidene Radical with Nitrogen Dioxide
โ Scribed by Zhang, Jia-xu; Liu, Jing-yao; Li, Ze-sheng; Sun, Chia-chung
- Book ID
- 126335928
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 164 KB
- Volume
- 109
- Category
- Article
- ISSN
- 1089-5639
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๐ SIMILAR VOLUMES
## Abstract The singlet potential energy surface of the [CFNO~2~] system is investigated at the B3LYP and CCSD(T) (singleโpoint) levels to explore the possible reaction mechanism of CF radical with NO~2~. The top attack of Cโatom of CF radical at the Nโatom of NO~2~ molecule first forms the adduct
## Abstract The radicalโmolecule reaction mechanism of CH~3~ with NO~x~ (__x__ = 1, 2) has been explored theoretically at the B3LYP/6โ311G(d,p) and MCโQCISD (singleโpoint) levels of theory. For the singlet potential energy surface (PES) of the CH~3~ + NO~2~ reaction, it is found that the carbon to