分子扭转振动固有频率与链烷烃的定量-结构性质相关研究

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，化学键代表连续各质点的弹簧，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ω _i，用其中的基频ω_0和总频∑ω_i作为链烷烃分子结构信息指数，建立结构-性 质相关模型：P_i = aω_0 + b∑ω_i + 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1.0000之间。

Studies on the Quantitative Structure-Property Relationships between the Properties of Chain-Alkanes and the Intrinsic Frequencies of Molecule with Torsion Vibration

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_o) and sum-frequency (Σ_(ω_i)) in the molecule were taken as structural information index and the quantitative structure-property relationship ( QSPR) model was established: P_i = αω_0 + bΣ_(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.