【摘要】 用 AM1及 MNDO方法对环双 (对 -苯基 -对草快 )与中性客体的配合物进行理论研究 ,得到稳定化能和配合物相互转换的 ΔΔE值 ;以 AM1优化构型为基础 ,用 INDO/ SCI方法计算 4种配合物光谱 ,并用AM1方法计算主体与二苯醚衍生物在 H+存在下的势能曲线 ,探讨分子开关形成机理 .更多还原

【Abstract】 AM1 and MNDO were used to optimize supermolecular structures of cyclobis(paraquat p phenylene) to neutral guests and obtain ΔΔ E for interchanging of complexes. Electronic spectra of four complexes were calculated with INDO/SCI based on AM1 geometries, and it was indicated that their characteristic absorption peaks are red shifted compared with those of the host or the guests. Meanwhile the potential curve in the presence of H + for the complex of the host and the biphenyl ether derivative was computed with AM1 and the mechanism of the "on off" switching was discussed.更多还原