单烯烃分子结构有限元方法及定量结构-上海有机化学研究所.PDF

2008 年第 66 卷 化 学 学 报 Vol. 66, 2008 第 20 期, 2235～2242 ACTA CHIMICA SINICA No. 20, 2235～2242 ·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 (湖南科技大学化学化工学院 湘潭 411201) 摘要 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 Finite Element Method and Quantitative Structure-boiling Point Relationship for Mono-olefin Molecules QIU, Ming-Hua* LIU, Feng-Ping XIE, Wen-Lin (School of Chemistry and Chemical Engineering, School of Physics, Hunan University of Science and Technology, Xiangtan 411201 ) Abstract 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 prop- erty. Keywords finite element method; linear bar element; mono-olefin molecule; structural intrinsic frequen