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A Computational Study of the Kinetics of the NO 3 Hydrogen-Abstraction Reaction from a Series of Aldehydes (XCHO: X = F, Cl, H, CH 3 )

✍ Scribed by Mora-Diez, Nelaine; Boyd, Russell J.


Book ID
120495425
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
164 KB
Volume
106
Category
Article
ISSN
1089-5639

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## Abstract The mechanisms of the reactions: CH~3~CFCl~2~ + Cl (R1) and CH~3~CF~2~Cl + Cl (R2) are studied over a wide temperature range (200–3000 K) using the dual‐level direct dynamics method. The minimum energy path calculation is carried out at the MP2/6‐311G(d,p) and B3LYP/6‐311G(d,p) levels,