Faculty of Chemistry, Adam Mickiewicz University, Grunwaldzka 6, 60-780 Poznań, Poland.
J Chromatogr A. 2010 Mar 19;1217(12):1971-6. doi: 10.1016/j.chroma.2010.01.073. Epub 2010 Jan 29.
In this paper, Kováts retention indices determined on stationary phases with chemically bonded copper complexes were correlated with molecular structural parameters for aromatic compounds. Principal component regression (PCR) was applied to extract principal components from the set of 13 descriptors compiled in 5 theoretical models. Extracted components were used to model theoretical retention indices. Significant correlations were found among the retention indices of these compounds and, among others: molecular surface and molecule area, boiling point, HOMO and LUMO energies, dipole moment, dielectric energy, and double bond count. These correlations provide insights into the mechanism of chromatographic retention at the molecular level for the packings and the compounds under study.
在本文中，用化学键合铜络合物作为固定相得到的科瓦茨保留指数与芳香族化合物的分子结构参数相关联。主成分回归（PCR）被应用于从 5 种理论模型中编写的 13 个描述符中提取主成分。提取的成分被用于模拟理论保留指数。在这些化合物的保留指数之间发现了显著的相关性，其中包括：分子表面积和分子面积、沸点、最高占据轨道（HOMO）和最低未占据轨道（LUMO）能量、偶极矩、介电能和双键数。这些相关性为研究的固定相和化合物在分子水平上的色谱保留机制提供了深入的了解。
