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 (omega(i)) was calculated by the method of mechanical vibration theory. The basic frequency (omega(O)) and sum-frequency (Sigmaomega(i)) in the molecule were taken as structural information index and the quantitative structure-property relationship (QSPR) model was established: P-i = aomega(O) + b Sigmaomega(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 similar to 1.0000.