Argentation chromatography is widely used nowadays as a powerful tool to separate complex mixtures of analytes containing unsaturated and/or aromatic fragments. Here we present the results of chromatographic and computational studies on a silver-thiolate stationary phase, in which the silver metal is covalently bonded to mercaptopropyl silica particles. The exceptionally high selectivity displayed by this organometallic moiety prompted us to deeply investigate its molecular recognition properties. The interactions of the silver atom with a series of benzene derivatives was investigated to gain information on the mechanism by which the different ring substituents modulate retention factors and selectivity. The experimental trend was fully rationalized by means of quantum-mechanical Density Functional Theory (DFT) calculations, which allowed us to elucidate the chromatographic results in the light of unusual and unexpected substituent effects.

中文翻译：

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银化色谱解析芳香族衍生物的识别机理：取代基的驱动作用

如今，Argentation 色谱法被广泛用作分离包含不饱和和/或芳香族片段的分析物的复杂混合物的强大工具。在这里，我们展示了硫醇银固定相的色谱和计算研究结果，其中银金属与巯基丙基二氧化硅颗粒共价键合。这种有机金属部分显示出的极高选择性促使我们深入研究其分子识别特性。研究了银原子与一系列苯衍生物的相互作用，以获得有关不同环取代基调节保留因子和选择性的机制的信息。通过量子力学密度泛函理论 (DFT) 计算，实验趋势完全合理化，