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化学学报
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化学学报 ›› 2008, Vol. 66 ›› Issue (20): 2235-2242. 上一篇    下一篇

研究论文

单烯烃分子结构有限元方法及定量结构-沸点相关性研究

仇明华* 刘凤萍 谢文林

  

  1. (湖南科技大学化学化工学院 湘潭 411201)

  • 投稿日期:2008-04-14 修回日期:2008-05-28 发布日期:2008-10-28
  • 通讯作者: 仇明华

Finite Element Method and Quantitative Structure-boiling Point Relationship for Mono-olefin Molecules

QIU, Ming-Hua* LIU, Feng-Ping XIE, Wen-Lin   

  1. (School of Chemistry and Chemical Engineering, School of Physics, Hunan University of Science and Technology,
    Xiangtan 411201)
  • Received:2008-04-14 Revised:2008-05-28 Published:2008-10-28
  • Contact: QIU, Ming-Hua

PDF

1210

被引次数

18

按照有限元方法, 将烯烃分子中的“C—C”单键和“C＝C”双键当作两种不同的线性杆元处理, 构建单烯烃分子的刚度矩阵, 连同质量矩阵求解相应的特征方程, 得到单烯烃分子的结构特征参量——固有频率, 将其用于定量结构-沸点预测模型, 对150个单烯烃分子的沸点实验测定值进行多元回归分析, 结果表明, 单烯烃分子结构与沸点性质间存在高相关性, 说明该方法是合理可行的.

关键词: 有限元方法, 线性杆元, 单烯烃分子, 结构固有频率, 定量结构-性质相关

By using the finite element analysis method, the “C—C” single bonds and the “C＝C” double bonds of mono-olefin molecules were regarded as two linear bar elements to construct a stiffness matrix, which, together with a mass matrix, were used to solve the characteristic equation for the mono-olefin molecule. A structure parameter, which we call as the molecular structure nature frequency (MSNF), has been obtained, and used in the quantitative structure-boiling point relationship (QSPR) analysis of 150 mono-olefin molecules. The results show a high correlation between the molecular structure and the property.

Key words: finite element method, linear bar element, mono-olefin molecule, structural intrinsic frequency, quantitative structure-property relationship (QSPR)