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 elimination and hydrogen abstraction by the hydroxy (HO) and hydroperoxy radicals from this alcohol.
The Unimolecular Decomposition and H Abstraction Reactions by HO and from n‐Butanol
Jerzy Moc, Gráinne Black, John M. Simmie, Henry J. Curran; The Unimolecular Decomposition and H Abstraction Reactions by HO and from n‐Butanol. AIP Conf. Proc. 13 August 2009; 1148 (1): 161–164. https://doi.org/10.1063/1.3225261
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