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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 international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201712304
Subject(s) - hydrogen , triptycene , spin (aerodynamics) , tris , coupling (piping) , condensation , methane , chemistry , solid hydrogen , crystallography , space (punctuation) , computational chemistry , chemical physics , molecular physics , materials science , physics , organic chemistry , thermodynamics , biochemistry , metallurgy , linguistics , philosophy
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.