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- W2337346076 abstract "We report the structure of an aluminum borohydride ethylenediamine complex, Al(EDA)3·3BH4·EDA. This structure was successfully determined using X-ray powder diffraction and was supported by first-principles calculations. The complex can be described as a mononuclear complex exhibiting three-dimensional supramolecular structure, built from units of Al[C2N2H8]3, BH4, and ethylenediamine (EDA) molecules. Examination of the chemical bonding indicates that this arrangement is stabilized via dihydrogen bonding between the NH2 ligand in EDA and the surrounding BH4. The partial ionic bonding between the Al and N atoms in EDA forms a five-member ring (5MR), an Al[NCCN] unit. The calculated H2 removal energies confirm that it is energetically favorable to remove the loosely bonded EDA and H atoms with N–H···H–B dihydrogen bonds upon heating. Our results suggest that the NH2 terminal ligand in the EDA molecule combines with a H atom in the BH4 group to release H2 at elevated temperature, and our results confirm that..." @default.
- W2337346076 created "2016-06-24" @default.
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- W2337346076 date "2016-05-06" @default.
- W2337346076 modified "2023-09-26" @default.
- W2337346076 title "Aluminum Borohydride Complex with Ethylenediamine: Crystal Structure and Dehydrogenation Mechanism Studies" @default.
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- W2337346076 doi "https://doi.org/10.1021/acs.jpcc.6b02575" @default.
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