Structure of 1-Thia-closo-dodecaborane(11), 1-SB11H11, as Determined by Microwave Spectroscopy Complemented by Quantum Chemical Calculations

The microwave spectrum of 1-thia-closo-dodecaborane(11), I-SEiiHii, has been investigated in the 23-62 GHz spectral region. The molecule is found to have C 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.