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), 1-SB(11)H(11), 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.
Møllendal
Harald
H
Department of Chemistry, University of Oslo, Sem Saelands vei 26, P.O. Box 1033, NO-0315 Oslo, Norway. harald.mollendal@kjemi.uio.no
Samdal
Svein
S
Holub
Josef
J
Hnyk
Drahomír
D