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用半经验AM1方法对苝二酸酐与嘧啶衍生物的1∶1及1∶2氢键复合物进行理论研究,表明随着氢键数目增多,弱相互作用能变大,主体上的供电基和客体上的吸电基有利于氢键相互作用,氢键导致电子从主体流向客体。用INDO／SCI方法计算配合物的电子光谱,表明其长波吸收峰与主体相比发生兰移,各配合物的长波吸收峰位置相差不大,与实验一致。讨论吸收峰兰移的原因并对电子跃迁进行理论指认,同时得到了配合物的双质子转移势能曲线,给出了相对于N-H键的过渡态和活化能。
A semi-empirical AM1 method for the perylene dianhydride and pyrimidine derivatives of 1: 1 and 1: 2 hydrogen bond complex theory shows that with the increase in the number of hydrogen bonds, the weak interaction can become larger, the main body of the supply base and The charge-sinking on the guest contributes to the hydrogen-bonding interaction, which leads to the flow of electrons from the host to the guest. The electronic spectra of the complexes were calculated by INDO / SCI method, indicating that their long-wavelength absorption peaks shift blue compared with the bulk of the complexes. The long-wavelength absorption peaks of the complexes show little difference with the experimental ones. The reason for the absorption of blue-shift is discussed and the electronic transition is theoretically identified. At the same time, the bipolar transfer potential energy curve of the complex is obtained, and the transition states and activation energies relative to the N-H bond are given.