Pentasila[1.1.1]propellane. Predictions Concerning Structure, Bonding, and Strain Energy
Pentasila[1.1.1]propellane. Predictions Concerning Structure, Bonding, and Strain Energy
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DOI：
10.1002/anie.198712671
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发表时间：
1987-12
影响因子：
--
通讯作者：
P. Schleyer;R. Janoschek
中科院分区：
文献类型：
--
作者：
P. Schleyer;R. Janoschek
一个有价值的合成目标是标题化合物 1，根据从头计算的结果，只有其拉伸键异构体应该是稳定的。桥头Si原子相距2.73 Å，键级仅为0.176。这与 1 的单线态波函数的基本双自由基特征一致，并且与 Si 四元环在能量上比 Si 三元环更有利的事实一致。
A rewarding synthetic target is the title compound 1, only a stretched‐bond isomer of which should be stable according to the results of ab initio calculations. The bridgehead Si atoms are 2.73 Å apart, and the bond order between them is only 0.176. This is consistent with the substantial diradical character of the singlet wave function of 1 and with the fact that Si four‐membered rings are energetically more favorable than Si three‐membered rings.