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A theoretical study of the spectroscopic properties of B2H6 and of a series of BxHyz- species (x = 1-12, y = 3-14, z = 0-2): From BH3 to B12H122-

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Published in International Journal of Hydrogen Energy. 2016, vol. 41, no. 16, p. 6814-6824
Abstract The characterization of boron-hydrogen compounds is an active research area which encompasses subjects as diverse as the chemistry and structures of closoboranes or the thermal decomposition mechanism of the borohydrides. Due to their high gravimetric hydrogen content, borohydrides are considered as potential hydrogen storage materials. Their thermal decompositions are multistep processes, for which the intermediate products are not easily identified. To help address this issue, we have extensively investigated the vibrational and NMR properties of 21 relevant BmHnz− boron-hydrogen species (m = 1–12; n = 1–14; z = 0–2) within density functional theory. We could thus show that the B3LYP-D2 dispersion-corrected hybrid can be used in combination with the large cc-pVTZ basis set for the reliable prediction of the 11B and 1H NMR spectra of the boron-hydrogen species, and also for the reliable prediction of their IR and Raman spectra while taking into account the anharmonicity of their molecular vibrations.
Keywords Boron-hydrogen species11B and 1H NMR chemical shiftsVibrational frequenciesAnharmonicityDensity functional theory
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Research group Groupe Sugihara
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SETHIO, Daniel, LAWSON DAKU, Latevi Max, HAGEMANN, Hans-Rudolf. A theoretical study of the spectroscopic properties of B2H6 and of a series of BxHyz- species (x = 1-12, y = 3-14, z = 0-2): From BH3 to B12H122-. In: International Journal of Hydrogen Energy, 2016, vol. 41, n° 16, p. 6814-6824. https://archive-ouverte.unige.ch/unige:83819

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Deposited on : 2016-05-24

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