## Abstract The reaction of a F atom with an NCO radical was studied at 6β311+g\* level, using DFT methods. All geometries, vibrational frequencies, and energies of different stationary points were calculated by HF, UMP2, and DFT methods, and the results agreed with the experimental values. The vib
Theoretical Study on the Reaction Mechanism of Ketene CH2CO with Isocyanate NCO Radical
β Scribed by Li-Wei Zhao; Wei Kan; Hai-Tao Yu; Hong-Gang Fu; Jia-Zhong Sun
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 116 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0256-7660
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract The complex doublet potential energy surface of the CH~2~NO~2~ system is investigated at the B3LYP/6β31G(d,p) and QCISD(T)/6β311G(d,p) (singleβpoint) levels to explore the possible reaction mechanism of the triplet CH~2~ radical with NO~2~. Forty minimum isomers and 92 transition states
## Abstract Despite the importance of the Fluoromethyl radicals in combustion chemistry, very little experimental information on their reactions toward stable molecules is available in the literature. Motivated by recent laboratory characterization about the reaction kinetics of Chloromethyl radica
The kinetics and mechanism of the gas-phase reaction of CI atoms with CH,CO have been studied with a fTIR spectrometer/smog chamber apparatus. Using relative rate methods the rate of reaction of CI atoms with ketene was found to be independent of total pressure over the range 1-700 torr of air dilue
## 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