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

Severa, Godwin; Hagemann, Hans-Rudolf; Longhini, Mose; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam; Jensen, Craig M.

doi:10.1021/jp101675q

Scientific article

English

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

Contributors

Severa, Godwin; Hagemann, Hans-Rudolf; Longhini, Mose; Kaminski, Jakub Wojciech; Wesolowski, Tomasz Adam; Jensen, Craig M.

Published in

Journal of physical chemistry. C, vol. 114, no. 36, p. 15516-15521

Publication date

2010

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.

UNIGE affiliation entities

Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

Citation (ISO format)

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. doi: 10.1021/jp101675q

Article

Identifiers

PID : unige:14754
DOI : 10.1021/jp101675q

Journal ISSN

1932-7447

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10/06/2025 21:37:33

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

Contributors

Published in

Publication date

Abstract

UNIGE affiliation entities

Citation (ISO format)

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Technical informations

Creation

First validation

Update

Status update

Last indexation