The rα‐structures of partially oriented 1,2,4,5‐and 1,2,3,4‐tetrachlorobenzene determined from their proton magnetic resonance spectra with natural abundance 13C‐satellites

P. Diehl, G. Dombi, H. Boesiger

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2 Citations (Scopus)

Abstract

By recording two spectra of the same molecule in different nematic liquid crystals, and analysing the data simultaneously, information has been obtained on the molecular structures of 1,2,4,5‐ (1) and 1,2,3,4‐tetrachlorobenzene (2). Carbon–hydrogen and carbon–carbon internuclear distance ratios, as well as bond lengths and bond angles, were computed and corrected for harmonic vibrations. Only part of the molecular structure of 2 could be derived with reasonable precision; the reasons for this limitation are discussed. The spectra of the two isomers were also analysed in isotropic solvents in order to determine the indirect coupling constants. One‐ and two‐bond 13C isotope effects on the chemical shifts of the protons were observed. The solvent effects of the different nematic liquid crystals on the structure were found to be small compared with the experimental error.

Original languageEnglish
Pages (from-to)280-284
Number of pages5
JournalMagnetic Resonance in Chemistry
Volume14
Issue number4
DOIs
Publication statusPublished - 1980

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Nematic liquid crystals
Molecular structure
Nuclear magnetic resonance
Chemical shift
Bond length
Isotopes
Isomers
Protons
Molecules

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)

Cite this

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title = "The rα‐structures of partially oriented 1,2,4,5‐and 1,2,3,4‐tetrachlorobenzene determined from their proton magnetic resonance spectra with natural abundance 13C‐satellites",
abstract = "By recording two spectra of the same molecule in different nematic liquid crystals, and analysing the data simultaneously, information has been obtained on the molecular structures of 1,2,4,5‐ (1) and 1,2,3,4‐tetrachlorobenzene (2). Carbon–hydrogen and carbon–carbon internuclear distance ratios, as well as bond lengths and bond angles, were computed and corrected for harmonic vibrations. Only part of the molecular structure of 2 could be derived with reasonable precision; the reasons for this limitation are discussed. The spectra of the two isomers were also analysed in isotropic solvents in order to determine the indirect coupling constants. One‐ and two‐bond 13C isotope effects on the chemical shifts of the protons were observed. The solvent effects of the different nematic liquid crystals on the structure were found to be small compared with the experimental error.",
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T1 - The rα‐structures of partially oriented 1,2,4,5‐and 1,2,3,4‐tetrachlorobenzene determined from their proton magnetic resonance spectra with natural abundance 13C‐satellites

AU - Diehl, P.

AU - Dombi, G.

AU - Boesiger, H.

PY - 1980

Y1 - 1980

N2 - By recording two spectra of the same molecule in different nematic liquid crystals, and analysing the data simultaneously, information has been obtained on the molecular structures of 1,2,4,5‐ (1) and 1,2,3,4‐tetrachlorobenzene (2). Carbon–hydrogen and carbon–carbon internuclear distance ratios, as well as bond lengths and bond angles, were computed and corrected for harmonic vibrations. Only part of the molecular structure of 2 could be derived with reasonable precision; the reasons for this limitation are discussed. The spectra of the two isomers were also analysed in isotropic solvents in order to determine the indirect coupling constants. One‐ and two‐bond 13C isotope effects on the chemical shifts of the protons were observed. The solvent effects of the different nematic liquid crystals on the structure were found to be small compared with the experimental error.

AB - By recording two spectra of the same molecule in different nematic liquid crystals, and analysing the data simultaneously, information has been obtained on the molecular structures of 1,2,4,5‐ (1) and 1,2,3,4‐tetrachlorobenzene (2). Carbon–hydrogen and carbon–carbon internuclear distance ratios, as well as bond lengths and bond angles, were computed and corrected for harmonic vibrations. Only part of the molecular structure of 2 could be derived with reasonable precision; the reasons for this limitation are discussed. The spectra of the two isomers were also analysed in isotropic solvents in order to determine the indirect coupling constants. One‐ and two‐bond 13C isotope effects on the chemical shifts of the protons were observed. The solvent effects of the different nematic liquid crystals on the structure were found to be small compared with the experimental error.

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