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Theoretical Study of the Reaction of Boron with Methanol and the Decomposition Paths of the Reaction Products

✍ Scribed by So, Suk Ping


Book ID
125899806
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
53 KB
Volume
106
Category
Article
ISSN
1089-5639

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Theoretical study of the reaction mechan
✍ Chih-Hao Chin; Alexander M. Mebel; Der-Yan Hwang πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 231 KB

Ab initio and density functional G2M(MP2)//B3LYP/6-311+G(d) calculations have been carried out to investigate the potential energy surface for the B + CO 2 ! BO + CO reaction. The most favorable reaction pathway has been shown to be B + CO 2 (0.0 kcal/mol) ! TS1 (19.2 kcal/mol) ! trans-BOCO ()25.1 k