将电荷转移复合物视为一超分子 ,运用AM1量子化学方法对 7,7,8,8 四基氰对二次甲基苯醌 对位取代苯酚负离子 (取代基 :CH3-,Cl-,NH2 -,NO2 -)荷移复合物进行了研究 .优化结果表明 :在稳定构型中该系列复合物的电子供体取代苯酚负离子的供电中心氧原子沿一倾角指向受体分子中的受电中心次甲基碳原子 ;复合物的形成过程具有明显的电荷转移特性 ,复合物的稳定性及与电荷转移量都按供体取代基NH2 -,CH3-,Cl -,NO2 -的顺序依次递减 .图 1,表 6 ,参8. The charge-transfer complex was considered as a supramolecule, and the 7,7,8,8 tetrakis cyanide was substituted for the para-quinone para-substituted phenol anion (substituent: CH3-, Cl-, NH2 -, NO2 -) complexes. The optimized results show that in the stable configuration, the donor oxygen atoms of the electron donor substituted phenol negative ions of the series of complexes are oriented at a tilt angle to the charge center in the acceptor molecule Methine carbon atoms. The formation of the complex has obvious charge transfer characteristics. The stability of the complex and the amount of charge transfer decrease in order of the donor substituents NH2 -, CH3-, Cl - and NO2 -. Figure 1, Table 6, reference 8.