对反应物氯代苯胺的异氰化进行了量子化计算研究。通过构型优化、热力学分析、电荷分布分析等模拟计算,从理论上确定了氯代苯胺进行异氰化反应的难易程度为对氯苯胺>间氯苯胺>邻氯苯胺。通过对合成氯代苯异氰酸酯的反应进行研究可知,邻、间、对氯苯基单异氰酸酯的收率分别达84.7%、86.2%、89.0%,实验结果与理论计算结果相符。 The isocyanation of the reactant chloroaniline was studied by quantum calculation. Through the simulation of configuration optimization, thermodynamic analysis and charge distribution analysis, it is theoretically determined that the ease of isocyanation of chloroaniline is p-chloroaniline> m-chloroaniline> o-chloroaniline. Through the study on the reaction of synthetic chlorobenzene isocyanates, the yields of o-, m- and p-chlorophenyl monoisocyanate were 84.7%, 86.2% and 89.0%, respectively. The experimental results are consistent with the theoretical results.