煤中低分子化合物酮的氧化机理

Theoretical Study on Reaction Mechanisms of Oxidation Spontaneous Combustion for Butanone

煤反应机理的研究成为煤科学领域的热点和重要的研究内容。运用量子化学B3LYP方法,在6-311++g(d,p)基组水平上研究煤中低分子化合物丁酮的氧化机理,优化得到了反应途径上反应物过渡态和产物的几何构型。研究结果表明:丁酮的氧化机理有3种反应机制,其中丁酮低温氧化过程的最佳反应途径为O自由基进攻其官能团R基。关于醛类化合物的氧化机理我们将在稍后的研究中报道。

The reaction mechanisms of oxidation spontaneous combustion for the coal molecules are the important fields. Using B3LYP method of quantum chemistry, the oxidation spontaneous combustion for the Butanone reaction mechanism was studied on the 6-311＋＋g（ d, p） basis set level, the reaction on the geometrical configuration of reactant, transition state and product was optimized. The calculated results showed that Butanone low temperature oxidation reaction had three paths. The lowest-energy pathway for the reactions was the O radical attacking R radical in Butanone. The study on the oxidation spontaneous combustion for the aldehyde reaction mechanism will be reported in the separate reports.