机构地区: 湖南科技大学化学化工学院
出 处: 《化学学报》 2008年第20期2235-2242,共8页
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. 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.