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Theoretical study for the CH3C(O)(CH2)2OH

✍ Scribed by Ang-yang Yu


Book ID
121698478
Publisher
Springer
Year
2013
Tongue
English
Weight
851 KB
Volume
25
Category
Article
ISSN
1040-0400

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Theoretical study on the mechanism for t
✍ Yunju Zhang; Jingyu Sun; Kai Chao; Fang Wang; Hao Sun; ShuWei Tang; Xiumei Pan; πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 821 KB

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