摘要
运用量子化学中的密度泛函理论(DFT)计算芳香化合物溶质分子结构描述参数,借助逐步回归法建立芳香化合物在纤维素三苯基氨基甲酸酯(CTPC)/1-辛基-3-甲基咪唑四氟硼酸盐([OcMIM]BF4)毛细管色谱柱上的定量结构-色谱保留之间的QSRR模型,并对模型的稳定性与适用性进行了考察。结果表明,芳香化合物的容量因子对数与溶质分子结构描述参数MR、logP、GE、EHOMO和DIP之间有良好的多元线性相关性,表明芳香化合物与固定液CTPC/[OcMIM]BF4间的主要作用力是分子色散力、诱导力、氢键作用和疏水作用。所建立的QSRR模型线性相关性、稳定性良好,具有良好预测芳香化合物色谱参数的能力。
Solute-related parameters were calculated by means of DFT, the quantitative structure- chromatographic retention relationships （QSRR） of aromatic compounds on cellulose trisphenylcarbamate/ ionic liquids stationary phases were set with stepwise regression method, and the stability and applicability of the QSRR model were investigated. The results showed that there were good linear correlation between the capacity factor of aromatic compounds and the solute molecular structure description parameters MR,logP, GE,EHOMO and DIP. Indicating that the main interaction forces of aromatic compounds with cellulose trisphenylcarbamate/ionic liquids stationary phases were dispersion force, induction force, hydrogen bonding and hydrophobic interaction. Moreover, the QSRR model have a good prediction of the chromatography parameters of aromatic compounds due to its well linear correlation and stability.
出处
《浙江化工》
CAS
2014年第2期37-40,共4页
Zhejiang Chemical Industry
关键词
纤维素衍生物
离子液体
芳香化合物
定量结构-色谱保留
cellulose derivatives
ionic liquids
aromatic compound
quantitative structure-retentionrelationship
