Discrete Secondary Isotope Effects in Zero-Field NMR: Their Relationship to Halide Ion Coordination

Ming Yuan Liao, Raymond Templin, Gerard S. Harbison

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

Zero-field magnetic resonance spectra of halogen nuclei in amine and amino acid hydrohalides, partially deuterated at the exchangeable positions, show multiple spectral lines, each one corresponding to a particular pattern of deuteron replacement in the coordinating protonated groups. We have analyzed this isotope perturbation using two-dimensional 127I zero-field NMR spectroscopy (NQ-COSY). The principal values of the electric field gradient tensor for each isotopomer are obtained from the corresponding resonance frequencies of two connected transitions. The difference between the electric field gradient tensor for isotopomers differing by a single isotope substitution is treated as an axially symmetric perturbation along the hydrogen bond between the substituted proton and the halide: under this assumption, we have determined the orientation of the electric field gradient tensor principal axis system.

Original languageEnglish (US)
Pages (from-to)9535-9541
Number of pages7
JournalJournal of the American Chemical Society
Volume117
Issue number37
DOIs
StatePublished - 1995

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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