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Theoretical Study on the Mechanism of the 1 CHCl + N 2 O Reaction

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

Book ID
126972238
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
433 KB
Volume
106
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 + NO2 reactions
✍ Jia-Xu Zhang; Jing-Yao Liu; Ze-Sheng Li; Chia-Chung Sun πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 319 KB πŸ‘ 1 views

## 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 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