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Accessibility information
Author(s):   So, S.P.
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 → CH3OBH*
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 be have a heat of reaction of -92.8 kcal/mol (exothermic) with no apparent barrier to insertion.

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