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Indirect 13 C 13 C couplings in benzene and the contribution of their anisotropies to the direct couplings in the oriented molecule
Author(s) -
Diehl P.,
Bösiger H.,
Jokisaari J.
Publication year - 1979
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270120506
Subject(s) - benzene , deuterium , chemistry , kinetic isotope effect , coupling constant , ring (chemistry) , anisotropy , molecule , carbon fibers , dipole , phase (matter) , carbon 13 , analytical chemistry (journal) , computational chemistry , crystallography , atomic physics , materials science , physics , organic chemistry , nuclear physics , particle physics , quantum mechanics , composite number , composite material
Abstract The indirect ortho and para carbon‐carbon coupling constants in benzene were determined utilizing the deuterium isotope effect on the carbon chemical shifts in 1‐ d 1 ‐ and 1,3,5‐ d 3 ‐benzene. The measurements gave for J (CC, ortho ) and J (CC, para ) the values of 55.3 ± 0.5 Hz and 10.08 ± 0.10 Hz, respectively. The ratios of the direct dipolar CC coupling constants were calculated using the previous results of 1‐ 13 C‐benzene in an oriented phase. These ratios differ from the theoretical ones obtained assuming the benzene ring to be hexagonal, showing significant indirect contributions in the D values.