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An Exceptionally Close, Non‐Bonded Hydrogen–Hydrogen Contact with Strong Through‐Space Spin–Spin Coupling
Author(s) -
Xiao Yonglong,
Mague Joel T.,
Pascal Robert A.
Publication year - 2018
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201712304
Subject(s) - hydrogen , triptycene , spin (aerodynamics) , tris , chemistry , methane , coupling (piping) , condensation , crystallography , computational chemistry , chemical physics , photochemistry , materials science , physics , organic chemistry , thermodynamics , biochemistry , metallurgy
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.