Theoretical studies of the structure, aromaticity, and magnetic properties of o-benzyne
Theoretical studies of the structure, aromaticity, and magnetic properties of o-benzyne
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DOI：
10.1002/anie.199727611
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发表时间：
1997-01-01
影响因子：
16.6
通讯作者：
Warmuth, R
中科院分区：
文献类型：
--
作者：
Jiao, HJ;Schleyer, PV;Warmuth, R
理论计算为高活性邻苯乙炔的能量、几何和磁性性质提供了新的见解。与实验NMR数据的比较，捕获在一个hemoder和同意最好的几何优化的Becke 3LYP/6 - 311 + G** 密度泛函水平，它具有更多的炔（环己-3，5-二烯炔）比累积特征。
Theoretical computations give new insightsinto the energetic, geometric, and magnetic properties of highly reactiveo‐benzyne. Comparisons with experimental NMR data for the species trapped in a hemicarcerand agree best for the geometry optimized at the Becke3LYP/6‐311 + G**density functional level, which has more acetylenic (cyclohexa‐3,5‐dienyne) than cumulenic character.