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杯芳烃对客体具有优异的识别作用,可作为液相色谱的固定相.本文以萘胺(NA)、苯二胺(BDA)位置异构体为溶质探针,考察其在杯[4]芳烃(Cx4)固定相上的色谱分离,用量子化学计算辅助研究了其在Cx4芳烃固定相上的保留机制.结果表明,用DFT-B3LYP/STO-3G**量化计算方法,获得了质子化溶质与Cx4形成的Cx4-HBDA+、Cx4-HNA+超分子结构,直观地观察到了HBDA+、HNA+与Cx4的作用主要是π-π疏水作用和氢键作用.超分子Cx4-HBDA+和Cx4-HNA+的ΔG数值、稳定性与其色谱保留行为一致.
Calixarenes have excellent recognition of guest, which can be used as the stationary phase of liquid chromatography.In this paper, naphthylamine (NA) and phenylenediamine (BDA) isomers were used as solute probes to investigate the thermal stability of calix [4] arene (Cx4) stationary phase, the retention mechanism of Cx4 on a Cx4 aromatics stationary phase was studied with quantum chemical calculation.The results showed that the protonated solute (Cx4) was obtained by quantitative calculation with DFT-B3LYP / STO-3G ** The Cx4-HBDA + and Cx4-HNA + supramolecular structures formed with Cx4 directly observed that HBDA + plays an important role in π-π hydrophobic interaction and hydrogen bonding. The ΔG values of Cx4-HBDA + and Cx4-HNA + , Stability and its chromatographic retention behavior consistent.