Crystal Structure and DFT Calculations of Bis(tetrahydridoborato)bis(cyclopentadienyl)zirconium(IV)

Metal borohydride (MBH 4 ) 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 BH 4 − and Zr presents an intriguing...

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Bibliographic Details
Published in:Journal of chemical crystallography 2022-12, Vol.52 (4), p.434-439
Main Authors: Lopez, Nayeli G., Carter, Carly C., Rocha, Sergio, Thomas, Christina J., Falcon, Kevin, Robledo, Joanna, Cundari, Thomas R., Yousufuddin, Muhammed
Format: Article
Language:English
Subjects:
Borohydrides
Chemistry
Chemistry and Materials Science
Crystal structure
Crystallography and Scattering Methods
Hydrides
Hydrogen storage
Hydrogen storage materials
Inorganic Chemistry
Mathematical analysis
Organometallic Chemistry
Original Paper
Physical Chemistry
Zirconium
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Summary:Metal borohydride (MBH 4 ) 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 BH 4 − and Zr presents an intriguing feature worth exploring. Cp 2 Zr(BH 4 ) 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 Cp 2 Zr(BH 4 ) 2 showing the position of the hydrides is unknown. We present here the crystal structure and DFT calculations of Cp 2 Zr(BH 4 ) 2 showing, for the first time, the position of the hydrides in relation to Zr. Graphic Abstract The crystal structure and DFT calculations of Cp 2 Zr(BH 4 ) 2 is reported showing, for the first time, the position of the hydrides attached to boron
ISSN:1074-1542
1572-8854
DOI:10.1007/s10870-021-00908-y