甲醇缩合生成二甲醚的质谱和量子化学研究

利用质谱分析结果结合量子化学abinitio方法,研究甲醇缩合脱水的反应过程.研究表明,在气相中,甲醇分子主要以二聚体和多聚体的形式存在,据此提出甲醇脱水反应的原始反应物是甲醇二聚体,而不是单个甲醇分子.研究了气相甲醇二聚体、过渡态的能量和结构、甲醇脱水生成二甲醚反应的可能反应途径和反应势垒,对甲醇缩合脱水生成二甲醚的反应性及其影响因素作了讨论.

Mass Spectrometry and Quantum Chemistry Study on the Methanol Dehydration to Dimethyl Ether

Mass Spectrometry and quantum chemistry ab initio method have been used to study the reactivity of the methanol dehydration. It is shown that the methanol dimer and methanol cluster are the predominant species of methanol in gaseousness. So we believe that rather the methanol dimer is the original reactant of the methanol dehydration reaction to dimethyl ether than the mono methanol. The structure and energy of the methanol dimer and the transition state for the dehydration reaction have been studied. It is discussed that the reaction pathway and factors influenced the reactivity of methanol dehydration to dimethyl ether theoretically.