甲醇气相脱水合成二甲醚反应机理的研究  

Studies on the Reaction Mechanism of Methanol Dehydration to Dimethyl Ether

作　　者：毕慧敏[1] 刘妍[1] 谢鹏涛[1] 游富英[1] 胡俊平[1] 孟令鹏[2] 

机构地区：[1]邯郸学院化学系,河北邯郸056002 [2]河北师范大学计算量子化学研究所,河北石家庄050016

出　　处：《河北师范大学学报（自然科学版）》2011年第1期71-74,共4页Journal of Hebei Normal University：Natural Science

基　　金：国家自然科学基金(20771033);河北省自然科学基金(B2010000371);河北省科学技术研究与发展指导计划(10273939;07276433);邯郸市科学技术研究与发展指令计划(0823108064-3);邯郸学院博士硕士科研启动经费(2007009)

摘　　要：采用B3LYP,MP2方法在6-311++G(2df,pd)水平上,研究了酸性催化剂条件下甲醇气相脱水合成二甲醚反应的微观机理,找到了可能的反应通道,并得到了各反应通道的反应物、中间体、过渡态和产物的优化构型、谐振频率,解释了Highfield等的实验结论.从键长和能量的变化角度,讨论了化学反应过程中化学键的变化规律,以及反应过程的难易程度,为实验研究二甲醚反应提供理论依据.The reaction mechanism of methanol dehydration to dimethyl ether was investigated by using B3LYP and MP2 methods with the 6-311＋＋G（2df,pd） basis sets,and reaction channels were found.Geometries of the reactants,intermediates,transition states and products were optimized and IRC calculations were carried out.The calculated results successfully explained the conclusion of Highfield＇s experimental study.From the view of bond length and energy analysis,the changes of chemical bonds in the reactions were discussed,which would be helpful for the experimental research of the synthetic dimethyl ether chemistry.

关 键 词：甲醇 二甲醚 反应机理 过渡态 

分 类 号：O641[理学—物理化学]