An Exceptionally Close,Non‐Bonded Hydrogen–Hydrogen Contact with Strong Through‐Space Spin–Spin Coupling |
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Authors: | Yonglong Xiao Prof. Joel T. Mague Prof. Robert A. Pascal Jr. |
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Affiliation: | Department of Chemistry, Tulane University, New Orleans, LA, USA |
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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. |
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Keywords: | cyclophanes in/out stereoisomerism non-bonded contacts through-space spin– spin coupling |
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