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Theoretical Study of the Hydrogen-Abstraction Reactions for CH 3 CX 3 + Cl → CH 2 CX 3 + HCl (X = Cl and F)

✍ Scribed by Xiao, Jing-Fa; Li, Ze-Sheng; Liu, Jing-Yao; Sheng, Li; Sun, Chia-Chung

Book ID
127247312
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
82 KB
Volume
107
Category
Article
ISSN
1089-5639

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Theoretical study on the reaction CX3 + SiH(CH3)3 (X = H, F)
✍ Hui Zhang; Liu Yang; Jing-Yao Liu; Ze-Sheng Li 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 730 KB

Theoretical investigations are carried out on the multiple-channel reactions, CH 3 þ SiH(CH 3 ) 3 ! products and CF 3 þ SiH(CH 3 ) 3 ! products. The minimum energy paths (MEP) are calculated at the MP2/6-311 þ G(d,p) level, and energetic information is further refined by the MC-QCISD (single point)