ic0c01931_si_001.pdf (1.24 MB)
Probing a Silent Metal: A Combined X‑ray Absorption and Emission Spectroscopic Study of Biologically Relevant Zinc Complexes
Version 2 2020-09-08, 16:22
Version 1 2020-09-06, 18:44
journal contribution
posted on 2020-09-08, 16:22 authored by Olivia McCubbin Stepanic, Jesse Ward, James E. Penner-Hahn, Aniruddha Deb, Uwe Bergmann, Serena DeBeerAs the second most common transition
metal in the human body, zinc is of great interest to research but
has few viable routes for its direct structural study in biological
systems. Herein, Zn valence-to-core X-ray emission spectroscopy (VtC
XES) and Zn K-edge X-ray absorption spectroscopy (XAS) are presented
as a means to understand the local structure of zinc in biological
systems through the application of these methods to a series of biologically
relevant molecular model complexes. Taken together, the Zn K-edge
XAS and VtC XES provide a means to establish the ligand identity,
local geometry, and metal–ligand bond lengths. Experimental
results are supported by correlation with density-functional-theory-based
calculations. Combining these theoretical and experimental approaches
will enable future applications to protein systems in a predictive
manner.