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Theoretical Study on the Mechanism of the 1 CHF + NO Reaction

✍ Scribed by Liu, Jian-jun; Ding, Yi-hong; Feng, Ji-kang; Sun, Chia-chung

Book ID
126469312
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
228 KB
Volume
105
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES

Theoretical study on the mechanism of th
Theoretical study on the mechanism of the 1CHCl + NO reaction
✍ Jian-Jun Liu; Yi-Hong Ding; Yu-Guo Tao; Ji-Kang Feng; Chia-Chung Sun πŸ“‚ Article πŸ“… 2002 πŸ› John Wiley and Sons 🌐 English βš– 852 KB

## Abstract The complex doublet potential energy surface of the CHClNO system, including 31 minimum isomers and 84 transition states, is investigated at the QCISD(T)/6‐311G(d, p)//B3LYP/6‐31G(d, p) level in order to explore the possible reaction mechanism of the singlet CHCl with NO. Various possib

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Theoretical study on the mechanism of the 1CHCl + NO2 reactions
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## Abstract The radical‐molecule reaction mechanism of ^1^CHCl with NO~2~ has been explored theoretically at the B3LYP/6‐311G(__d, p__) and CCSD(T)/6‐311G(__d, p__) (single‐point) levels of theory. Thirteen minimum isomers and 29 transition states are located. The initial association between ^1^CHC

Theoretical study on the mechanism of th
Theoretical study on the mechanism of the 3CH2 + NO2 reaction
✍ Jian-Jun Liu; Yi-Hong Ding; Yu-Guo Tao; Ji-Kang Feng; Chia-Chung Sun πŸ“‚ Article πŸ“… 2002 πŸ› John Wiley and Sons 🌐 English βš– 525 KB

## Abstract The complex doublet potential energy surface of the CH~2~NO~2~ system is investigated at the B3LYP/6‐31G(d,p) and QCISD(T)/6‐311G(d,p) (single‐point) levels to explore the possible reaction mechanism of the triplet CH~2~ radical with NO~2~. Forty minimum isomers and 92 transition states