摘要
把卤代烷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(ωi),选择基频(ω0)和总频(∑ωi)连同分子系统中的总质点数(N)和主链上的C—H键数(nH)作为分子结∑ωi+a3nH+a4N,用同温度构信息指数,建立定量结构-热容关系模型:Cp=a0+a1ω0+a2下卤代烷理想气体热容、液体热容和不同温度下理想气体热容数据,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于0 996。
A haloalkane 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 (ω_0), the total frequency (∑ω_i), the numbers of the mass-points (N) and the numbers of (C—H) in the molecules (n_H) are selected as structural information indices of the molecules. The QSPR model is expressed as:C_p=a_0+a_1ω_0+a_2∑ω_i+a_3n_H+a_4N.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 (1/T). The correlation coefficients are more than 0.996.
出处
《化学工业与工程》
CAS
2004年第6期398-405,437,共9页
Chemical Industry and Engineering
基金
湖南省"有机化学"重点学科基金项目(No.湘教通[2001]179号)
关键词
分子振动
固有频率
卤代烷烃
热容
molecular vibration
nature frequency
haloalkanes
thermal capacity
