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

Y. A. TOBÓN; E. E. CASTELLANO; O. E. PIRO; C. O. DELLA VÉDOVA; R. M. ROMANO

JOURNAL OF MOLECULAR STRUCTURE

Elsevier

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, 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, 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, 3 )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,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 two-fold 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. crystallographic two-fold 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. crystallographic two-fold 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. =106.024(4)°, and Z=4 molecules per unit cell. The molecules are sited on a crystallographic two-fold 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.