By using correlated ab initio (MP2, CCSD(T)) and multi‐level (G3, CBS‐QB3) methods we have studied unimolecular and bimolecular reactions of n‐butanol in the gas phase. The specific processes investigated include H2O elimination and hydrogen abstraction by the hydroxy (HO) and hydroperoxy (HO2) radicals from this alcohol.

Topics
Chemical elements, Organic compounds, Bimolecular reactions, Gas phase
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© 2009 American Institute of Physics.
2009
American Institute of Physics
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