STABILIZATION OF BRIDGE STRUCTURES OF ETHANES
STABILIZATION OF BRIDGE STRUCTURES OF ETHANES
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DOI：
10.1002/hlca.19720550110
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发表时间：
1972-01-01
影响因子：
1.8
通讯作者：
WILLIAMS, JE
中科院分区：
文献类型：
--
作者：
HOFFMANN, R;WILLIAMS, JE
乙烷的D2h、桥连、乙硼烷型几何构型的不稳定性来源于对称的单分子轨道b2或π*。通过适当地放置受体取代基，可以降低该轨道的能量，并且相应地降低桥接的势垒。低桥接障碍，相对于乙烷，预测环戊烯基阳离子，氰基或硝基取代的乙烷。
The source of the instability ofD2h, bridged, diborane type geometries of ethanes is traced to a single molecular orbital,b2gor π* in symmetry. The energy of this orbital can be lowered, and the barrier to bridging accordingly decreased, by appropriately placed acceptor substituents. Low bridging barriers, relative to ethane, are predicted for cyclopentenyl cation, and cyano or nitro substituted ethanes.