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A Theoretical Study of the Reaction between CH 3 S(OH)CH 3 and O 2†

✍ Scribed by Gross, A.; Barnes, I.; Sørensen, R. M.; Kongsted, J.; Mikkelsen, K. V.

Book ID
126100970
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
460 KB
Volume
108
Category
Article
ISSN
1089-5639

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Theoretical study on the OH + CH3NHC(O)O
Theoretical study on the OH + CH3NHC(O)OCH3 reaction
✍ Hui Zhang; Gui-Ling Zhang; Jing-Yao Liu; Bo Liu; Xiao-Yang Yu; Ze-Sheng Li 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 228 KB 👁 2 views

## Abstract The multiple‐channel reactions OH + CH~3~NHC(O)OCH~3~ → products are investigated by direct dynamics method. The optimized geometries, frequencies, and minimum energy path are all obtained at the MP2/6‐311+G(d,p) level, and energetic information is further refined by the BMC‐CCSD (singl