摘要
把链烷烃分子当作多自由度自由振动系统处理,分子中的原子或基团当作系统中的分散质点,化学键当作系统中连接各分散质点的弹簧．用机械振动理论求解系统的固有频率(ω_i),选择基频(ω_0)和总频(∑ω_i)作为分子结构信息指数,建立定量结构-蒸汽压关系模型：Inp=a_0+a_1ω_0+a_2Σω_i+a_3ω(02)+a(Σω_(i2)),用同温度下链烷烃的蒸汽压和不同温度下链烷烃的蒸汽压,对该模型进行多元回归分析,得到预测方程,预测结果与实验值的相关系数均大0．983178．
A chain alkane molecule can be treated as a system of multi-freedom vibration. Using the method of modal analysis method of theory of vibration, the fundamental frequency and total frequency are calculated. The fundamental frequency （ωo）, the total frequency （∑ωi）, are selected as structural information indices of the molecules. The QSPR model is expressed as： lnp=α0＋α1ω0＋α2∑ωi＋α3ω02＋α4（∑ωi2）. Based on the model, the multivariate regression analyses are performed in the data sets at the same temperature, and the different temperature. The relationship between the structural indices and the properties may be expressed in a secondary polynomial function of （P,T）. The correlation coefficients are more than 0.983 178.
出处
《湖南城市学院学报（自然科学版）》
CAS
2006年第2期62-65,共4页
Journal of Hunan City University:Natural Science
关键词
分子振动
固有频率
链烷烃
蒸汽压
Molecular vibration
nature frequency
chain alkane
vaporpressure
