烷基烯酮二聚体(AKD)与乙醇反应活性的分析及反应物结构的表征  

Calculation Reactivity of Alkyl Ketene Dimer with Ethanol and Characterization of Reaction Products

作　　者：宋晓明[1] 陈夫山[1] 王松林[1] 刘福胜[1] 吴海鹏[1] 徐环斐[1] 

机构地区：[1]青岛科技大学化工学院,青岛266042

出　　处：《化学学报》2011年第23期2796-2800,共5页Acta Chimica Sinica

基　　金：国家自然科学基金(No.20976087)资助项目

摘　　要：利用密度泛函理论(DFT)的方法和Gaussian 03程序软件包研究了烷基酮二聚体(AKD)与乙醇的反应活性.用B3LYP的方法,在6-311G++(d,p)水平上对AKD进行了稳定结构的优化,计算得到了Mulliken电荷分布、能量和前沿分子轨道特征等.结果表明AKD内酯环上C(54)有较高的正电荷,能够与亲核试剂进行反应.并对AKD与乙醇的反应产物进行FTIR表征,验证了理论计算的结果.The mechanism of the reaction of AKD（alkyl ketene dimer） and ethanol has been investigated using density functional theory（DFT） and Gaussian03 Quantum chemistry Packages.The geometries of AKD were optimized using the B3LYP /6-311G＋＋（d,p）.The Mulliken charge distribution,energy and frontier molecular orbital characteristics were calculated using the same standards.The results show that C（54） of lactone ring has a higher positive charge,which can react with nucleophiles.The reaction products of AKD and ethanol were characterized by FT-IR which could verify the calculation results of Gaussian 03.

关 键 词：烷基烯酮二聚体 反应活性 密度泛函理论 施胶机理 

分 类 号：TS727.5[轻工技术与工程—制浆造纸工程]