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Theoretical study on the mechanism of the reaction acetone + OH: channels towards the formation of methanol

✍ Scribed by Canneaux, Sébastien ;Henon, Eric ;Bohr, Frédéric

Book ID
111606168
Publisher
Springer
Year
2004
Tongue
English
Weight
108 KB
Volume
82
Category
Article
ISSN
0133-1736

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The detailed potential energy surface for the key atmospheric reaction of OH with CH 2 @CHCH(OH)CH 3 (3-buten-2-ol) has been investigated at the CCSD(T)/6-311++G(d,p)//MP2(full)/6-311++G(d,p) level. Various possible H-abstraction and addition-elimination pathways are identified. It is predicted that