The Microwave Spectrum of Imidazole; Complete Structure and the Electron Distribution from Nuclear Quadrupole Coupling Tensors and Dipole Moment Orientation

@article{Christen1981TheMS,
  title={The Microwave Spectrum of Imidazole; Complete Structure and the Electron Distribution from Nuclear Quadrupole Coupling Tensors and Dipole Moment Orientation},
  author={Dines Christen and J. H. E. Griffiths and J. Roger Sheridan},
  journal={Zeitschrift f{\"u}r Naturforschung A},
  year={1981},
  volume={36},
  pages={1378 - 1385}
}
Spectra have been measured for eleven isotopic forms of imidazole, including single substitutions at each nucleus in turn. A complete rs-structure is obtained. The ring structure is: N(1)-C(2) = 1.364 Å, C(2)-N(3) = 1.314 Å, N(3)-C(4) = 1.382 Å, C(4)-C(5) = 1.364 Å, C(5)-N(1) = 1.377 Å, ≮N(1)C(2)N(3) = 112.0°, ≮C(2)N(3)C(4) = 104.9°, ≮N(3)C(4)C(5) = 110.7°, ≮C(4)C(5)N(1) = 105.5° and ≮C(5)N(1)C(2) = 106.9°. The N(1)-H(1) distance is 0.998 Å, while the C-H distances are all very close to 1.078… 
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References

SHOWING 1-2 OF 2 REFERENCES
"J."
however (for it was the literal soul of the life of the Redeemer, John xv. io), is the peculiar token of fellowship with the Redeemer. That love to God (what is meant here is not God’s love to men)
and Hs
  • H. Giinthard, Chem. Phys. 1, 426
  • 1973