Ab-initio calculations of Raman, IR-active vibrational modes in isotopically modified B12 icosahedral clusters

Computational calculations of Becke's three-parameter hybrid method using the LYP correlation functional (B3LYP) have been performed on (B12H12)2− dodecaborane anions with different boron isotopic compositions. This was done in order to investigate isotopic dependence of vibrational spectral properties of B12 icosahedra, and for comparison of the optical vibrational properties of the icosahedral molecule with the characteristics of inter- or intra-icosahedral optical phonon vibrational modes in boron-rich crystals.

Graphical abstractCalculated Raman spectra of the {(10B611B6)(H6T6)}2 anion (f)–(g) with same isotope ratio. Tritium, T atoms were arranged in the 10B atoms with a rhombohedral arrangement (f) and an equatorial (g).Figure optionsDownload full-size imageDownload as PowerPoint slide