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Dependence of one‐bond deuterium isotope shifts in 13 C NMR on CH bond lengths for substituted and unsubstituted aromatic compounds
Author(s) -
Nakashima Yasuki,
Teranishi Takashi,
Suzuki Toshiya,
Sone Tyo,
Takahashi Kensuke
Publication year - 1994
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.1260321003
Subject(s) - chemistry , deuterium , bond length , kinetic isotope effect , mndo , deuterium nmr , carbon 13 nmr , isotope , computational chemistry , chemical shift , bond order , crystallography , stereochemistry , molecule , organic chemistry , crystal structure , nuclear physics , physics
One‐bond deuterium‐induced isotope shifts of 13 C NMR ( 1 Δ) for 106 sp 2 ‐hybridized carbons are discussed in terms of CH bond lengths. 1 Δ correlates linearly with the related CH bond length calculated by the MNDO MO method by the equation 1 Δ(ppb)=8350 r CH (Å) – 8824.