Ullmann反应是有机合成中的一类重要反应,本文采用量子化学从头计算法在HF/6-31G~(**)基组水平上,对35种卤代苯分子分别作了全优化计算,将计算得到的前线分子轨道能量、C_1原子电荷及偶极矩等结构参数按大小顺序排列并与Ullmann反应的实验规律作比较,结果表明分子的最低空轨道能量和偶极矩是影响其Ullmann反应活性的两个主要因素,并且最低空轨道能量越低,分子偶极矩越大,反应活性越高。 Ullmann reaction is a kind of important reaction in organic synthesis. In this paper, 35 kinds of halogenated benzene molecules are respectively fully optimized by using ab initio quantum chemistry method at HF ​​/ 6-31G ** level. The calculated frontier molecular orbital energies, C 1 atomic charges and dipole moments are arranged in order of magnitude and compared with the experimental results of the Ullmann reaction. The results show that the lowest empty orbital energies and dipole moments of the molecules influence the Ullmann reaction activity The lower the energy of the lowest empty orbit, the larger the molecular dipole moment and the higher the reactivity.