中文摘要：

分子的建筑群的紫外力的吸收系列由咪唑(Im ) 形成了， chloranil (CA ) 在氯仿被测量。imidazole-chloranil (Im-CA ) 的 stoichiometry 建筑群被使用 Benesi Hildebrand 的方程和工作的连续变化方法作为 1:1 决定。密度功能理论(DFT ) 和 MP2 计算被执行学习结构和 Im-CA 建筑群的有约束力的精力。计算定位了四符合构造(作为 S1 表示了 S4 ) 为 Im-CA，建筑群，连接的二边(Im )-to-face(CA) 和二个边(Im )-to-edge(CA) 连接了。edge-to-face 反对前者比 edge-to-edge 更稳定，这被发现。这些反对前者的结合的特征与自然人口被调查分析(NPA ) ，电子密度的拓扑的分析，和天赋结合轨道(NBO ) 分析。而 edge-to-edge 反对前者是氢契约建筑群， edge-to-face 反对前者是费用转移(CT ) 建筑群，这被揭示。为 Im-CA 建筑群( S1 )的最稳定的符合构造，咪唑 n ( N15 )的费用转移相互作用与 chloranil π 轨道的孤独的对*( C1 = O7 )轨道的戏在 Im-CA 绑定的一个关键角色，并且绑定被 O7 进一步加强... H20 氢债券。建筑群(S1 ) 的电子刺激精力与时间依赖者 DFT (TDDFT ) 被计算，并且建筑群的观察紫外可见的光谱基于计算结果被分析。

英文摘要：

UV-Vis absorption spectra of the molecular complex formed by imidazole （Ira） and chloranil （CA） were measured in chloroform. The stoichiometry of the imidazole-chloranil （hn-CA） complex was determined as 1：1 by applying Benesi-Hildebrand＇s equation and Job＇s continuous variation method. Density function theory （DFT） and MP2 calculations were performed to study the structures and the binding energies of the Im-CA complex. The calculations located four conformations （denoted as S1-S4） for the Ira-CA complex, two edge（Im）-to-face（CA） linked and two edge（Im）-to-edge（CA） linked. It was found that the edge-to-face conformers are more stable than the edge-to-edge ones. The bonding characteristics of these conformers were investigated with natural population analysis （NPA）, topological analysis of electron density, and natural bond orbital （NBO） analysis. It was revealed that the edge-to-face conformers are charge-transfer （CT） complexes whereas the edge-to-edge conformers are the hydrogen bond complexes. For the most stable conformation of the Ira-CA complex （S1）, the charge transfer interaction of the imidazole n（N15） lone pair orbital with the chloranil π＊ （C1=O7） orbital plays a crucial role in the Ira-CA binding, and the binding is further strengthened by the O7… H2O hydrogen bond. The electronic excitation energies of the complex （S1） were calculated with time-dependent DFT （TDDFT）, and the observed UV-Visible spectrum of the complex was analyzed based on the computed results.