Theoretical study on the reaction mechanisms of HXCN (X=1,2) with nitrate radical
β Scribed by Zhang, Ji-Dong; Wang, Hai-Feng; Xue, Xin-Ying; Zhang, Yan-Wen; Cheng, Xin-Lu
- Book ID
- 122660149
- Publisher
- Elsevier Science
- Year
- 2013
- Tongue
- English
- Weight
- 455 KB
- Volume
- 412
- Category
- Article
- ISSN
- 0301-0104
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## 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/6β311G(d,p) and CCSD(T)/6β311G(d,p) (singleβpoint) levels of theory. The initial association between ^1^CHF a
## Abstract The singlet potential energy surface of the [CFNO~2~] system is investigated at the B3LYP and CCSD(T) (singleβpoint) levels to explore the possible reaction mechanism of CF radical with NO~2~. The top attack of Cβatom of CF radical at the Nβatom of NO~2~ molecule first forms the adduct