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Thermal Desorption, Vibrational Spectroscopic, and DFT Computational Studies of the Complex Manganese Borohydrides Mn(BH4)2 and [Mn(BH4)4]2−

Authors
Severa, Godwin
Longhini, Mose
Jensen, Craig M.
Published in Journal of Physical Chemistry. C. 2010, vol. 114, no. 36, p. 15516-15521
Abstract The mechanochemical reaction of LiBH4 with MnCl2 produces the neutral complex Mn(BH4)2. Thermal desorption studies show that the mechanochemical reaction of NaBH4 with MnCl2produces a different species, apparently Na2Mn(BH4)4, that undergoes dehydrogenation of a much lower weight percent H at a ~20 °C higher temperature than the neutral Mn(BH4)2. Vibrational spectroscopy also reveals that a complex manganese borohydride(s) in addition to Mn(BH4)2 are formed from the mechanochemical reactions. Analysis of the vibrational spectra in conjunction with DFT calculations on a model Mn(BH4)42− complex suggest bidentate binding of the [BH4]− ligands to the Mn center in the anionic complex. The calculated highest frequencies of the B−H stretching modes (corresponding to the "free" B−H bonds) agree well with the experimental frequencies and support the presence of this structural feature.
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SEVERA, Godwin et al. Thermal Desorption, Vibrational Spectroscopic, and DFT Computational Studies of the Complex Manganese Borohydrides Mn(BH4)2 and [Mn(BH4)4]2−. In: Journal of Physical Chemistry. C, 2010, vol. 114, n° 36, p. 15516-15521. https://archive-ouverte.unige.ch/unige:14754

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Deposited on : 2011-03-18

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