## Abstract The addition of H atoms to benzene and toluene and subsequent transformations were investigated using high level ab initio and density functional theory methods. Molecular structures and vibrational frequencies calculated at the B3LYP/6โ311++G(d,p) level of theory were used in combinati
Computational study of the kinetics and mechanisms for the reaction of H atoms with c-C5H6
โ Scribed by L.V. Moskaleva; M.C. Lin
- Publisher
- Elsevier Science
- Year
- 2002
- Tongue
- English
- Weight
- 269 KB
- Volume
- 29
- Category
- Article
- ISSN
- 1540-7489
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๐ SIMILAR VOLUMES
The dual-level direct kinetics method has been used to investigate the multichannel reactions of C(2)H(5)I + Cl. Three hydrogen abstraction channels and one displacement process are found for the title reaction. The calculation indicates that the hydrogen abstraction from -CH(2)- group is the domina
A kinetic study of the reactions of H atoms with CH,SH and C2H6SH has been carried out at 298 K by the discharge flow technique with EPR and mass spectrometric analysis of the species. The pressure was 1 torr. It was found: k1 = (2.20 \* 0.20) x lo-'' for the reaction H + CH3SH (1) and k2 = (2.40 t
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