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Title: Voltage clustering in redox-active ligand complexes: mitigating electronic communication through choice of metal ion

We used the redox-active bis(imino)acenapthene (BIAN) ligand to synthesize homoleptic aluminum, chromium, and gallium complexes of the general formula (BIAN) 3M. The resulting compounds were characterized using X-ray crystallography, NMR, EPR, magnetic susceptibility and cyclic voltammetry measurements and modeled using both DFT and ab initio wavefunction calculations to compare the orbital contributions of main group elements and transition metals in ligand-based redox events. Ultimately, complexes of this type have the potential to improve the energy density and electrolyte stability of grid-scale energy storage technologies, such as redox flow batteries, through thermodynamically-clustered redox events.
 [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  2. San Francisco State Univ., CA (United States)
  3. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  4. Univ. of Pennsylvania, Philadelphia, PA (United States)
  5. Sandia National Lab. (SNL-CA), Livermore, CA (United States); Davidson College, Davidson, NC (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 1477-9226; ICHBD9; 619086
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Dalton Transactions
Additional Journal Information:
Journal Volume: 7; Journal Issue: C; Journal ID: ISSN 1477-9226
Research Org:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Laboratories, Livermore, CA
Sponsoring Org:
USDOE Office of Electricity Delivery and Energy Reliability (OE), Power Systems Engineering Research and Development (R&D) (OE-10)
Country of Publication:
United States