Theoretical Investigation of Obtaining Compounds with Planar Tetracoordinate Carbons by Frustrated Lewis Pairs
Theoretical Investigation of Obtaining Compounds with Planar Tetracoordinate Carbons by Frustrated Lewis Pairs
复制标题
利用受阻路易斯对获得平面四配位碳化合物的理论研究
DOI：
10.1021/acs.jpca.5b06449
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发表时间：
2015
影响因子：
2.9
通讯作者：
Zhang Congjie
中科院分区：
文献类型：
--
作者：
Yang Shaoni;Zhang Congjie
Ten derivatives of 2-borabicyclo[1.1.0]but-1(3)-ene (1a–1j) with different degrees of frustration have been investigated using density functional theory. Moreover,1a–1jas Lewis bases were used to form Lewis adducts C3X2BYH/B(C6F5)3(2a–2j) with Lewis acid B(C6F5)3. Optimized geometries and the thermodynamic properties of giving the Lewis adducts C3X2BYH/B(C6F5)3reveal that2a–2jare frustrated Lewis pairs (FLPs). Their reactivity of activating H2and HF show that2a–2jare unfavorable to heterolytically cleave H2, whereas2c–2jcan cleave HF to form [C3X2BYH]+[FB(C6F5)3]−. In addition, we found the structures of [C3X2BYH]+in [C3X2BYH]+[FB(C6F5)3]−contained a planar tetracoordinate carbon (ptC). Therefore, a new method of obtaining main group element compounds with ptC by using FLPs was presented.
