The structure properties of chloramphenicol (CAP), including bond information and the Fukui function for the atoms in the main chain, were investigated computationally by density functional theory (DFT). The result shows that the chiral carbons in CAP offer the most active positions for chemical reactions, which is in good agreement with the experiment. The detailed degradation mechanism for CAP with hydroxyl radicals in advanced oxidation processes is further studied at the SMD/M06-2X/6-311 + G(d,p) level of theory. The main reaction methods, including the addition-elimination reaction, hydrogen abstract reaction, hydroxyl radical addition, and bond-breaking processes, are calculated. The results show that the nitro-elimination reaction is the most likely reaction in the first step of the degradation of CAP, and the latter two processes are more likely to be hydrogen abstract reactions. The details for the transition states, intermediate radicals, and free energy surfaces for all proposed reactions are given, which makes up for a lack of experimental knowledge.

通过密度泛函理论（DFT）通过计算研究了氯霉素（CAP）的结构性质，包括键信息和主链原子的Fukui功能。结果表明，CAP中的手性碳为化学反应提供了最活跃的位置，与实验吻合良好。在SMD / M06-2X / 6-311 + G（d，p）的理论水平上进一步研究了高级氧化过程中带有羟基自由基的CAP的详细降解机理。计算了主要的反应方法，包括加成消除反应，氢抽象反应，羟基自由基加成和键断裂过程。结果表明，硝基消除反应是CAP降解第一步中最可能的反应，后两个过程更可能是氢抽象反应。给出了所有拟议反应的过渡态，中间自由基和自由能面的详细信息，弥补了实验知识的不足。