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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 .
The complex of cyclic bis (p-phenyl-p-toluenesulfonyl) with neutral guest was theoretically studied by AM1 and MNDO methods, and the ΔΔE value of the conversion between the stabilizing energy and the complex was obtained. Based on the AM1 optimized configuration, The spectra of four complexes were calculated by INDO / SCI method, and the potential energy curves of the complexes with diphenylether derivatives in the presence of H + were calculated by AM1 method, and the mechanism of molecular switch formation was discussed.