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中文摘要：
利用DFT方法研究了腈炔交叉置换（NACM）反应,发现其遵循四元环机理,即首先闭环形成一个四元环中间体,这一中间体很容易发生键重排形成另一个四元环中间体,并由这一中间体开环生成产物.这两个四元环中间体的动力学不稳定,因此在实验中很难观测到.此外,由于腈炔交叉置换反应的闭环过程需要很高的能量,因而反应速度较慢.研究结果与实验现象非常吻合.
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