Abstract
Metal borohydride (MBH4) compounds have been studied thoroughly for their potential as hydrogen storage materials. Zirconium borohydrides are one such class of metal borohydrides with hydrogen storage potential, however the interaction between the hydrides from BH4− and Zr presents an intriguing feature worth exploring. Cp2Zr(BH4)2 has been investigated for its potential as a hydrogen storage material and as a precursor for other hydrogen storage materials. But, to our knowledge, the structure of Cp2Zr(BH4)2 showing the position of the hydrides is unknown. We present here the crystal structure and DFT calculations of Cp2Zr(BH4)2 showing, for the first time, the position of the hydrides in relation to Zr.
Graphic Abstract
The crystal structure and DFT calculations of Cp2Zr(BH4)2 is reported showing, for the first time, the position of the hydrides attached to boron
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Data Availability
X-ray crystallography data for the title complex (CCDC 2,098,286) have been deposited with the Cambridge Crystallographic Data Center. Full crystallographic details for the title compound and optimized geometry coordinates are included as Supplementary Information.
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Acknowledgements
The authors are grateful to Prof. Raymond Butcher of Howard University for assistance with refinement of the structure.
Funding
M.Y. thanks the University of North Texas at Dallas for partial support. C.C.C. and T.R.C. acknowledge the National Science Foundation for partial support through grants CHE-1464943 and CHE-1531468 (for computing equipment).
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Lopez, N.G., Carter, C.C., Rocha, S. et al. Crystal Structure and DFT Calculations of Bis(tetrahydridoborato)bis(cyclopentadienyl)zirconium(IV). J Chem Crystallogr 52, 434–439 (2022). https://doi.org/10.1007/s10870-021-00908-y
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DOI: https://doi.org/10.1007/s10870-021-00908-y