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Predicted signs of reduced two‐bond spin–spin coupling constants ( 2h K X–Y ) across X—H—Y hydrogen bonds
Author(s) -
Del Bene Janet E.,
Elguero José
Publication year - 2004
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1386
Subject(s) - chemistry , coupling constant , excited state , hydrogen bond , spin (aerodynamics) , crystallography , fermi contact interaction , antiparallel (mathematics) , hydrogen , coupling (piping) , atomic physics , molecule , physics , hyperfine structure , organic chemistry , particle physics , quantum mechanics , magnetic field , thermodynamics , mechanical engineering , engineering
The reduced two‐bond Fermi‐contact terms and the reduced spin–spin coupling constants 2h K X–Y across X—H—Y hydrogen bonds for complexes stabilized by C—H—N, N—H—N, O—H—N, F—H—N, C—H—O, O—H—O, F—H—O and C—H—F hydrogen bonds are positive. The NMR Triplet Wavefunction Model (NMRTWM) indicates that the signs of the reduced FC terms and 2h K X–Y are determined by excited triplet states that have an odd number of nodes intersecting the X–Y axis between X and Y, thereby leading to an antiparallel alignment of the nuclear magnetic moments of atoms X and Y. Copyright © 2004 John Wiley & Sons, Ltd.