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

Harald Møllendal; Svein Samdal; Josef Holub; Drahomír Hnyk

doi:10.1021/ic034019p

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

Inorg Chem. 2003 May 5;42(9):3043-6. doi: 10.1021/ic034019p.

Authors

Harald Møllendal¹, Svein Samdal, Josef Holub, Drahomír Hnyk

Affiliation

¹ Department of Chemistry, University of Oslo, Sem Saelands vei 26, P.O. Box 1033, NO-0315 Oslo, Norway. harald.mollendal@kjemi.uio.no

PMID: 12716199
DOI: 10.1021/ic034019p

Abstract

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.