用分子自由振动固有频率预测阴离子表面活性剂临界胶束浓度

Prediction of Critical Micelle Concentration of Anionic Surfactants From the Inherent Frequency of Molecular Free Vibration

根据机械振动理论的简谐振动模型 ,将分子作为多自由度振动的弹簧 质量系统处理 ,计算了 4 0个不同类型的阴离子表面活性剂分子的振动固有频率。用其中的基频 (ωo)和总频 (∑ωi)作为分子结构信息参数 ,建立了 4种类型的表面活性剂的定量临界胶束浓度 结构相关性 (QSCMCR)预测模型 :logCMC =A0 +A1ωo+A2 ∑ωi,其相关系数r均大于 0 99。由该模型得到的回归方程用于上述 4 0种表面活性剂分子临界胶束浓度 (CMC)的计算 ,平均绝对误差仅为 0 0 5 88,平均相对误差仅为 0 0 316。

Based on the simple harmonic vibration model of mechanic vibration theory the inherent frequencies of forty anionic surfactant molecules being taken as a multi-freedom spring-mass vibration systems are calculated. And based on their two molecular structure description symbols, fundamental frequency(ω 0) and sum-frequency( ∑ω i), the QSPR models are established for critical micelle concentration of the surfactants:log CMC=A 0+A 1ω o+A 2∑ω i. The obtained models all have good correlations with r>0.99, and have good predications with the mean absolute error 0.058 8 and the mean relative error 0.031 6.