New polar embedded aromatic stationary phases (mono- and trifunctional versions) that contain an amide-embedded group coupled with a tricyclic aromatic moiety were developed for chromatographic applications and described in the first paper of this series. These phases offered better separation performance for PAHs than for alkylbenzene homologues, and an enhanced ability to differentiate aromatic planarity to aromatic tridimensional conformation, especially for the trifunctional version and when using methanol instead of acetonitrile. In this second paper, a density functional theory study of the retention process is reported. In particular, it was shown that the selection of the suitable computational protocol allowed for describing rigorously the interactions that could take place, the solvent effects, and the structural changes for the monofunctional and the trifunctional versions. For the first time, the experimental data coupled with these DFT results provided a better understanding of the interaction mechanisms and highlighted the importance of the multimodal character of the designed stationary phases: alkyl spacers for interactions with hydrophobic solutes, amide embedded groups for dipole-dipole and hydrogen-bond interactions, and aromatic terminal groups for π-π interactions.

开发了新的极性嵌入的芳香族固定相（单官能和三官能形式），其中包含酰胺嵌入的基团和三环芳香族部分，适用于色谱应用，并在本系列的第一篇论文中进行了描述。这些相对PAHs的分离性能优于对烷基苯同系物，并增强了将芳族平面度与芳族三维构象区分开的能力，特别是对于三官能团以及使用甲醇代替乙腈时。在第二篇论文中，报告了保留过程的密度泛函理论研究。具体而言，已表明选择合适的计算协议可以严格描述可能发生的相互作用，溶剂效应，以及单功能和三功能版本的结构更改。首次，将实验数据与这些DFT结果相结合，使人们对相互作用机理有了更好的了解，并突出了所设计的固定相的多峰特性的重要性：用于与疏水性溶质相互作用的烷基间隔基，用于偶极-偶极的酰胺嵌入基团氢键相互作用和π-π相互作用的芳族端基。