The polar mechanism for the nitration of benzene with nitronium ion: ab initio structures of intermediates and transition states.
The polar mechanism for the nitration of benzene with nitronium ion: ab initio structures of intermediates and transition states.
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DOI：
10.1021/jo401775u
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发表时间：
2013-09
期刊：
影响因子：
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通讯作者：
V. Parker;T. Kar;D. Bethell
中科院分区：
文献类型：
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作者：
V. Parker;T. Kar;D. Bethell
重新考察了气相中硝酸根离子对苯的硝化反应。发现了新的特征，特别是沿反应坐标检测到了三个过渡态。红外光谱分析表明，这些都将最初形成的π复合体(Pi1)连接到σ复合体(Sig1)(通过Ts1)，将sig1连接到sig2(通过Ts2)，最后将sig2连接到产物(通过Ts3)。SIG2还连接到另一个异构体σ复合体sig3(通过sig23ts)，后者连接到sig4(通过sig34ts)。
The nitration of benzene by nitronium ion in the gas phase has been re-examined. New features have been revealed; in particular, three transition states have been detected along the reaction coordinate. These have been shown by IRC analysis to connect an initially formed π complex (pi1) to a σ complex (sig1) (via ts1), sig1 to sig2 (via ts2), and finally sig2 to the product (via ts3). Sig2 also connects to another isomeric σ complex sig3 (via sig23ts), which connects to sig4 (via sig34ts).