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Direct ab Initio Dynamics Study on the Hydrogen Abstraction Reaction of CH 3 CCl 3 + OH → CH 2 CCl 3 + H 2 O

✍ Scribed by Liu, Jing-yao; Li, Ze-sheng; Dai, Zhen-wen; Huang, Xu-ri; Sun, Chia-chung

Book ID
127211411
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
104 KB
Volume
107
Category
Article
ISSN
1089-5639

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Direct dynamic study on the hydrogen abs
Direct dynamic study on the hydrogen abstraction reaction CH3CN + OH → CH2CN + H2O
✍ Qian-Shu Li; Chao Yang Wang 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 115 KB 👁 2 views

## Abstract The reaction of acetonitrile with hydroxyl has been studied using the direct __ab initio__ dynamics methods. The geometries, vibrational frequencies of the stationary points, as well as the minimum energy paths were computed at the BHandHLYP and MP2 levels of theory with the 6‐311G(d, p