【摘要】 用 AM1和 INDO/ SCI方法对八羟基杯 [4 ]芳烃与单糖及嘧啶衍生物形成的超分子体系进行理论研究 ,结果表明 ,主体通过 CH-π相互作用对单糖类进行分子识别 ,尤其对赤藓糖识别效果更好 ;主体与嘧啶没有明显的 π-π堆砌作用 ,但能识别含吸电子基团的嘧啶衍生物 ,据此可设计酸碱调控的分子开关 .讨论了配合物的 UV谱带与主体相比发生红移的原因 .更多还原

【Abstract】 The AM1 and INDO/SCI method were used to study supra-molecular complexes composed of octahydroxy calixarenes and monosaccharides and pyrimidine derivatives. It was shown that the host performs a better molecular recognition to mono-saccharides especially to the erythrose by the CH-π interaction but there is almost no π-π interaction between the host and the pyrimidine which exists in the pyrimidine derivative when H is substituted by -COOH, and the "on-off" molecular switching can be designed by this. The reason of red-shift for UV absorption peaks of the complexes compared to that of the host was discussed.更多还原