67Zn NMR chemical shifts and electric field gradients in zinc complexes: A quantum chemical investigation

Yong Zhang, Sujoy Mukheriee, Eric Oldfield

Research output: Contribution to journalArticlepeer-review

Abstract

We have used quantum chemical methods to predict 67Zn NMR chemical shifts as well as quadrupole coupling constants (CQ) in a series of biomimetic and inorganic zinc complexes. The 67Zn chemical shifts are predicted with an R2 = 0.975, corresponding to a 24.3 ppm or 6.7% error over the entire 365 ppm 67Zn chemical shift range. The 67Zn CQ values are predicted with an R2 = 0.991, corresponding to a 1.17 MHz or 3.0% error over the entire 38.75 MHz range. The 67Zn NMR shifts in a series of complexes containing N,O ligands are, in general, highly correlated with the number of oxygen ligands. The ability to compute 67Zn NMR shifts as well as CQ values opens up the possibility of using both of these properties in structure determination or refinement in proteins.

Original languageEnglish (US)
Pages (from-to)2370-2371
Number of pages2
JournalJournal of the American Chemical Society
Volume127
Issue number8
DOIs
StatePublished - Mar 2 2005

ASJC Scopus subject areas

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

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