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Title: Theoretical Study of the Reaction of Boron with Methanol and Decomposition Paths of the Reaction Products
Journal: J. Phys. Chem. A
Volume: 106
Page(s): 3181 - 3184
Year: 2002
Reference type: Journal article
Squib: 2002SO3181-3184
Reaction:
CH3OH + B → CH3B*(OH)
Reaction order:
2
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Comments:
No rate data given in paper, only ab initio (G2) barriers and reaction energetics.
The potential reaction channels for CH3OH + B were studied using G2 ab initio calculations. No transition states for insertion of B into the CH, OH, and CO bonds were founded suggesting barrierless insertions for all of these reactions which are highly exothermic (56, 93, and 116 kcal/mol). The chemically activated CH3OB*(H) and CH3B*(OH) can readily decompose to form HB=O + CH3 and CH3B=O + H, respectively. No decomposition channels were found for *BHCH2(OH). Several reaction channels for the decomposition of the product CH3B=O were found including the isomeric CH2=B(OH) and products *CH2B=O + H.
This specific reaction was found to have a heat of reaction of -115.9 kcal/mol (exothermic) and no apparent barrier to insertion.
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