CAJ | 학술논문

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。
운용양자화학중적밀도범함이론（DFT）계산방향화합물용질분자결구묘술삼수，차조축보회귀법건립방향화합물재섬유소삼분기안기갑산지（CTPC）/1-신기-3-갑기미서사불붕산염（[OcMIM]BF4）모세관색보주상적정량결구-색보보류지간적QSRR모형，병대모형적은정성여괄용성진행료고찰。결과표명，방향화합물적용량인자대수여용질분자결구묘술삼수MR、logP、GE、EHOMO화DIP지간유량호적다원선성상관성，표명방향화합물여고정액CTPC/[OcMIM]BF4간적주요작용력시분자색산력、유도력、경건작용화소수작용。소건립적QSRR모형선성상관성、은정성량호，구유량호예측방향화합물색보삼수적능력。
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.