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具有强贯穿空间自旋-自旋偶合的极近距离、非键合的氢-氢接触。

An Exceptionally Close, Non-Bonded Hydrogen-Hydrogen Contact with Strong Through-Space Spin-Spin Coupling.

机构信息

Department of Chemistry, Tulane University, New Orleans, LA, 70118, USA.

出版信息

Angew Chem Int Ed Engl. 2018 Feb 19;57(8):2244-2247. doi: 10.1002/anie.201712304. Epub 2018 Jan 26.

DOI:10.1002/anie.201712304
PMID:29328535
Abstract

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.

摘要

1,8,13-三(巯甲基)三亚苯与三(溴甲基)甲烷缩合得到具有两个向内指向亚甲基的内,内-环丙烷。基于 X 射线分析和 DFT 和 MP2 计算，估计氢-氢非键接触距离为 1.50-1.53 Å。此外，两个内氢原子表现出明显的自旋-自旋偶合，J=2.0 Hz。

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