TY - JOUR AU - Sethio, Daniel AU - Lawson Daku, Latévi Max AU - Hagemann, Hans TI - A theoretical study of the spectroscopic properties of B2H6 and of a series of Bx species (x = 1-12, y = 3-14, z = 0-2): From BH3 to B12H122- PY - 2016 JF - International Journal of Hydrogen Energy JA - Intl. J. Hydrogen Energy SN - 0360-3199 VL - 41 IS - 16 SP - 6814 EP - 6824 L1 - http://www.sciencedirect.com/science/article/pii/S0360319915312088/pdfft?md5=e6224f99a7b730f9d10dfc785bc2348b&pid=1-s2.0-S0360319915312088-main.pdf L3 - http://linkinghub.elsevier.com/retrieve/pii/S0360319915312088 L4 - http://www.unige.ch/sciences/chifi/publis/pics/double/ref01511.png M3 - 10.1016/j.ijhydene.2016.02.121 UR - http://dx.doi.org/10.1016/j.ijhydene.2016.02.121 KW - boron-hydrogen species KW - 11B and 1H NMR chemical shifts KW - vibrational frequencies KW - anharmonicity KW - density functional theory N2 - 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. ID - 1511 ER -