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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (23): 2796-2800.DOI: 10.6023/A1104113 上一篇    下一篇

研究论文

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

宋晓明, 陈夫山*, 王松林, 刘福胜, 吴海鹏, 徐环斐   

  1. (青岛科技大学化工学院 青岛 266042)
  • 投稿日期:2011-04-11 修回日期:2011-07-12 发布日期:2011-08-15
  • 通讯作者: 宋晓明 E-mail:ss4007@sina.com
  • 基金资助:

    基于高阳电荷聚合物乳化烷基烯酮二聚体（AKD）改性纤维及其机理的研究

Study on the reactivity of ethanol and alkyl ketene dimer and structure characterization of reaction product

SONG Xiao-Ming, CHEN Fu-Shan, WANG Song-Lin, LIU Fu-Sheng, WU Hai-Peng, XU Huan-Fei   

  1. (College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao 266042)
  • Received:2011-04-11 Revised:2011-07-12 Published:2011-08-15
  • Contact: song xiaoming E-mail:ss4007@sina.com

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被引次数

14

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.

关键词: 烷基烯酮二聚体, 反应活性, 密度泛函理论, 施胶机理

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.

Key words: AKD, reactivity, density functional theory, sizing mechanism