摘要
根据线性溶解能理论,导出一种理论线性溶解能相关模型。应用该模型及量子化学AMI算法计算的分子结构参数,得出苯砜基环烷酸酯类化合物的分子结构与色谱保留定量关系方程,这个方程可以应用于同类化合物在同样色谱条件下保留行为的预测。研究表明,该类化合物的容量因子随着分子平均极化率的增大而增大,随着偶极矩和分子中与硫原子相键合的氧原子的净电荷的增大而减小。
On the basis of the linear solvation energy relationships, a theoretical linear solva- tion energy relationship(TLSER) model was deducced. According to the TLSER model and molecular descriptors computed by AMI Hamilonian, a quantitative structure-retention rela- tionship, which can be used to predict capacity factors of the same series of compounds under the same HPLC condition was obtained. The results showed that the average molecular po- larizability and the net atomic charges on oxygen atoms that connect with the sulfur atoms of the compounds increase the capacity factors, and the dipole moment decreases the capacity factors.
出处
《分析化学》
SCIE
EI
CAS
CSCD
北大核心
1997年第2期189-192,共4页
Chinese Journal of Analytical Chemistry
基金
国家自然科学基金
关键词
分子结构
色谱保留
苯砜基
环烷酸酯
Molecular structure, chromatographic retention, alkyl (1-phenylsulfonyl ) cy- cloalkane-carboxylates