Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1411414 | Journal of Molecular Structure | 2009 | 6 Pages |
Abstract
Structural and conformational properties of the molecule bis[isopropoxy(thiocarbonyl)]sulfide, [(CH3)2CHOC(S)]2S, have been studied by vibrational spectroscopy (IR and Raman) and quantum chemical calculations (HF and B3LYP with 6-31+G∗ basis sets). The crystal and molecular structure of the title compound was determined by X-ray diffraction methods. It crystallizes in the monoclinic C2/c space group with a = 8.4007(4), b = 13.5936(5), c = 10.3648(5) Å, β = 106.024(4)° and Z = 4 molecules per unit cell. The molecules are sited on a crystallographic twofold axis passing through the sulphide atom and arranged in layers perpendicular to the b-axis. The solid state IR and Raman spectra of the compound give no sign of any other rotamer.
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Authors
Yeny A. Tobón, Eduardo E. Castellano, Oscar E. Piro, Carlos O. Della Védova, Rosana M. Romano,