title: (67)Zn NMR chemical shifts and electric field gradients in zinc complexes: a quantum chemical investigation.
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.
authors.affiliation: Departments of Chemistry and Biophysics, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801, USA.
authors.forename: Yong
authors.initials: Y
authors.lastname: Zhang
authors.forename: Sujoy
authors.initials: S
authors.lastname: Mukherjee
authors.forename: Eric
authors.initials: E
authors.lastname: Oldfield
mesh_terms: D007093:Imidazoles / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D009942:Organometallic Compounds / Q000737:chemistry*; D011720:Pyrazoles / Q000737:chemistry; D011789:Quantum Theory; D013890:Thiourea / Q000031:analogs & derivatives; D019345:Zinc Acetate / Q000737:chemistry; D015033:Zinc Isotopes / Q000737:chemistry*
chemical_list: D007093:Imidazoles; D009942:Organometallic Compounds; D011720:Pyrazoles; D015033:Zinc Isotopes; D019345:Zinc Acetate; D013890:Thiourea