Crown Ether Assisted Convex Cesium Binding to a Sumanenyl Bowl
Crown Ether Assisted Convex Cesium Binding to a Sumanenyl Bowl
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冠醚辅助凸铯与苏马烯基碗的结合
DOI：
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发表时间：
2017
期刊：
影响因子：
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通讯作者：
M. Petrukhina
中科院分区：
文献类型：
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作者：
Sarah N Spisak;Jingbai Li;A. Rogachev;Zheng Wei;T. Amaya;T. Hirao;M. Petrukhina
第一个带有碗形碳负离子的凸铯结合络合物，即 [{Cs+(dc-18-crown-6)}(C21H11–)] (1)，已被分离出来并进行了晶体学表征。在1的结构中，被二环己基-18-冠-6醚封端的铯离子以外型方式与sumanenyl碗的去质子化五元环配位，Cs·C距离范围为3.315(5)至3.609(6)A。理论模型，包括拓扑QTAIM方法，揭示了阳离子之间多个弱CH·π相互作用的累积效应。 {Cs+(dc-18-crown-6)}部分和C21H11–阴离子的凸面，解释了产物的形成和稳定性。
The first convex cesium-bound complex with a bowl-shaped carbanion, namely [{Cs+(dc-18-crown-6)}(C21H11–)] (1), has been isolated and crystallographically characterized. In the structure of 1, the cesium ion capped by dicyclohexano-18-crown-6 ether coordinates to the deprotonated five-membered ring of a sumanenyl bowl in an exo fashion with the Cs···C distances ranging from 3.315(5) to 3.609(6) A. Theoretical modeling, including a topological QTAIM approach, reveals the cumulative effect of multiple weak CH···π interactions between the cationic {Cs+(dc-18-crown-6)} moiety and the convex surface of the C21H11– anion, explaining the formation and stability of the product.