Structure of 1-thia-closo-dodecaborane(11), 1-SB11H11, as determined by microwave spectroscopy complemented by quantum chemical calculations

0163464 - UACH-T 20033012 RIV US eng J - Journal Article
Molendal, H. - Samdal, S. - Holub, Josef - Hnyk, Drahomír
Structure of 1-thia-closo-dodecaborane(11), 1-SB11H11, as determined by microwave spectroscopy complemented by quantum chemical calculations.
Inorganic Chemistry. Roč. 42, č. 9 (2003), s. 3043-3046. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA MŠMT LN00A028
Institutional research plan: CEZ:AV0Z4032918
Keywords : molecular-structure * spectrum * hydrogen
Subject RIV: CA - Inorganic Chemistry
Impact factor: 3.389, year: 2003

The microwave spectrum of 1-thia-closo-dodecaborane(11), 1-SB11H11, has been investigated in the 23-62 GHz spectral region. The molecule is found to have C-5v symmetry. The spectra of several isotopomers have been assigned and a precise substitution structure of the non-hydrogen atoms has been determined. The structure is in quite good agreement with the one determined previously by electron diffraction. Density functional theory calculations at the B3LYP/cc-pVTZ level were found to predict a structure that is in good agreement with the substitution structure.
Permanent Link: http://hdl.handle.net/11104/0001271