Theoretical Study on the Mechanism and Kinetics for the Self-Reaction of C 2 H 5 O 2 Radicals
✍ Scribed by Zhang, Pei; Wang, Wenliang; Zhang, Tianlei; Chen, Long; Du, Yongmei; Li, Chunying; Lü, Jian
- Book ID
- 118050987
- Publisher
- American Chemical Society
- Year
- 2012
- Tongue
- English
- Weight
- 712 KB
- Volume
- 116
- Category
- Article
- ISSN
- 1089-5639
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## Abstract The reaction of H radical with C~2~H~5~CN has been studied using various quantum chemistry methods. The geometries were optimized at the B3LYP/6‐311+G(d,p) and B3LYP/6‐311++G(2d,2p) levels. The single‐point energies were calculated using G3 and BMC‐CCSD methods based on B3LYP/6‐311++G(2
The rate coefficients for the gas-phase reactions of C,H,O;, and n-C3H,0, radicals with NO have been measured over the temperature range of (201 -403) K using chemical ionization mass spectrometric detection of the peroxy radical. The alkyl peroxy radicals were generated by reacting alkyl radicals w