Do supra-antara paths really exist for 2 + 2 cycloaddition reactions? Analytical computation of the MC-SCF Hessians for transition states of ethylene with ethylene, singlet oxygen, and ketene.
Do supra-antara paths really exist for 2 + 2 cycloaddition reactions? Analytical computation of the MC-SCF Hessians for transition states of ethylene with ethylene, singlet oxygen, and ketene.
复制标题
2 2 环加成反应真的存在超安塔拉路径吗？
DOI：
10.1021/ja00226a011
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发表时间：
1988
影响因子：
15
通讯作者：
G. Tonachini
中科院分区：
文献类型：
--
作者：
F. Bernardi;A. Bottoni;M. Olivucci;M. Robb;H. Bernard. Schlegel;G. Tonachini
用MC-SCF梯度法测定了乙烯与乙烯、与单重态02和与烯酮的2，+ 2环加成反应的“过渡结构”。随后用解析Hessian计算对这些临界点进行表征，结果表明，在每种情况下，临界点都是指数为2 （Le）的鞍点。（有两个虚振动频率）。结果表明，对于2 + 2环加成，可能根本不存在超antara反应路径。
The "transition structures" for the 2, + 2, cycloaddition of ethylene with ethylene, with singlet 02, and with ketene have been determined by MC-SCF gradient methods. The subsequent characterization of these critical points by analytical Hessian computation shows that in each case the critical point is a saddle point of index 2 (Le., there are two imaginary vibrational frequencies). Thus, the results show that the supra-antara reaction path may not exist at all for 2 + 2 cycloadditions.