Abstract
2,4-二氯苯氧乙酸（2,4-D）是应用广泛的农用除草剂和植物生长素,在它的代谢过程中,涉及多种化学反应. 本文采用密度泛函理论B3LYP方法, 分别研究了它在代谢过程中的三条水解反应途径的机理. 研究结果表明： （I） 2,4-D水解反应有两种模式, C（1）―O键解离的氢转移和C―Cl键解离的氯被取代. （Ⅱ） C―Cl键的解离能垒明显低于C（1）―O键的解离能垒, 即水解速率较快, 反应动力学占优势. 在三条反应途径中, 途径（2）和（3）优先水解C―Cl键, 再水解C（1）―O键. 由于受反应速率的影响, 不同中间体在降解过程中的浓度有明显区别.（III） 对于水解反应,采用导体极化连续模型（CPCM）考虑溶剂化效应,可更合理地阐述水解反应机理.
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