An Exceptionally Close, Non‐Bonded Hydrogen–Hydrogen Contact with Strong Through‐Space Spin–Spin Coupling
An Exceptionally Close, Non‐Bonded Hydrogen–Hydrogen Contact with Strong Through‐Space Spin–Spin Coupling
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异常紧密的非键合氢与强贯穿氢接触空间自旋自旋耦合
DOI：
10.1002/anie.201712304
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发表时间：
2018
期刊：
影响因子：
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通讯作者：
Pascal, Jr., Robert A.
中科院分区：
文献类型：
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作者：
Xiao, Yonglong;Mague, Joel T.;Pascal, Jr., Robert A.
1，8，13-三（巯基甲基）三蝶烯和三（溴甲基）甲烷的缩合产生具有两个向内定向的次甲基的in，in-环蕃。基于X射线分析和DFT和MP2计算，氢-氢非键接触距离估计为1.50-1.53 Ω。 此外，在J=2.0 Hz时，两个In-氢原子表现出明显的自旋-自旋耦合。
Condensation of 1,8,13‐tris(mercaptomethyl)triptycene and tris(bromomethyl)methane yields an in,in‐cyclophane with two inwardly directed methine groups. Based on X‐ray analysis and DFT and MP2 calculations, the hydrogen–hydrogen non‐bonded contact distance is estimated to be 1.50–1.53 Å. Furthermore, the two in‐hydrogen atoms show obvious spin–spin coupling with J=2.0 Hz.