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Addition of Methyl Radical to Substituted Alkenes: A Theoretical Study of the Reaction Mechanism

✍ Scribed by Wong, Ming Wah; Pross, Addy; Radom, Leo

Book ID
126092242
Publisher
Laser Pages Publishing Ltd.
Year
1993
Tongue
English
Weight
939 KB
Volume
33
Category
Article
ISSN
0021-2148

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## Abstract The radical‐molecule reaction mechanism of CH~3~ with NO~x~ (__x__ = 1, 2) has been explored theoretically at the B3LYP/6‐311G(d,p) and MC‐QCISD (single‐point) levels of theory. For the singlet potential energy surface (PES) of the CH~3~ + NO~2~ reaction, it is found that the carbon to