【摘要】 将链烷烃分子拓扑图近似地看作一个多自由度扭转振动系统 ,分子中的原子或原子基团代表系统中的质点 ,化学键代表连结各质点的弹簧 ,用相对原子量反映质点的质量大小 ,用键能反映弹簧的刚度 ,用机械振动理论方法计算各阶固有频率ωi,用其中的基频ω0 和总频∑ωi作为链烷烃分子结构信息指数 ,建立结构 -性质相关模型 :Pi=aω0 +b∑ωi+c .将该模型用于链烷烃分子的 15种物理化学性质的相关分析 ,其相关性系数均在 0 9190与 1 0 0 0 0之间 .更多还原

【Abstract】 A molecular figure about chain-alkane is regarded as a multi-dimension system in mechanic vibration. A atom, or a group in molecule was treated as the dispersion mass-points in it, and the chemical bond in molecule as the spring linking the dispersion mass-points. The mass of the mass-point is showed by its atom mass, and the rigidity of the spring by the bond energy. The intrinsic vibration frequencies (ω i) was calculated by the method of mechanical vibration theory. The basic frequency (ω 0) and sum-frequency (∑ω i) in the molecule were taken as structural information index and the quantitative structure-property relationship (QSPR) model was established: P i=aω 0+ b∑ω i+c. It was used as multivariate regression analysis for 15 kinds of physical properties about chain-alkane, and the results demonstrated that there were good correlations between the frequency and the properties with coefficient r=0.9190～1.0000.更多还原