Spectroscopic and structural studies of bis[isopropoxy(thiocarbonyl)]sulfide, [(CH3)2CHOC(S)]2S

YENY A. TOBÓN; EDUARDO E. CASTELLANO; OSCAR E. PIRO; CARLOS O. DELLA VÉDOVA; ROSANA M. ROMANO

JOURNAL OF MOLECULAR STRUCTURE

ELSEVIER SCIENCE BV

Año: 2009 vol. 930 p. 43 - 48

0022-2860

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, b = 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.