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DFT and ab initio study on the reaction mechanism of CH2SH + O2

✍ Scribed by Yi-Zhen Tang; Ya-Ru Pan; Jing-Yu Sun; Hao Sun; Rong-Shun Wang

Publisher
Springer
Year
2008
Tongue
English
Weight
277 KB
Volume
121
Category
Article
ISSN
1432-2234

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✍ Irina Díaz-Acosta; J. Raúl Alvarez-Idaboy; Annik Vivier-Bunge 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 172 KB 👁 2 views

The reaction of OH radicals with olefins is known to be important in atmospheric chemistry. From experimental data a global mechanism has been proposed, but the regioselectivity of the products is uncertain. In this work, the OH-propene-O 2 reaction has been studied with ab initio molecular orbital