CAJ | 학술논문

利用质谱分析结果结合量子化学ab initio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.
이용질보분석결과결합양자화학ab initio방법, 연구갑순축합탈수적반응과정. 연구표명, 재기상중, 갑순분자주요이이취체화다취체적형식존재, 거차제출갑순탈수반응적원시반응물시갑순이취체, 이불시단개갑순분자. 연구료기상갑순이취체、 과도태적능량화결구、 갑순탈수생성이갑미반응적가능반응도경화반응세루, 대갑순축합탈수생성이갑미적반응성급기영향인소작료토론.
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.