Spectroscopic and structural studies of bis[isopropoxy(thiocarbonyl)]sulfide, [(CH(3))(2)CHOC(S)](2)S

Structural and conformational properties of the molecule bis[isopropoxy(thiocarbonyl)]sulfide, [(CH(3))(2)CHOC(S)](2)S, 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) angstrom, beta = 106.024(4)degrees 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. (C) 2009 Elsevier B.V. All rights reserved.

Consejo Nacional de Investigaciones Científicas y Técnicas de Argentina (CONICET)

Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET)[PIP 4695]

Comision de Investigaciones Cientificas de la Provincia de Buenos Aires (CIC), Argentina

Comisión de Investigaciones Científicas Provincia de Buenos Aires (CIC) - Argentina

Agencia Nacional Cientifica y Tecnologica[PICT 33878]

Agencia Nacional Cientifica y Tecnologica

Facultad de Ciencias Exactas

Facultad de Ciencias Exactas

Universidad Nacional de La Plata

Universidad Nacional de La Plata

FAPESP of Brazil

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Deutscher Akademischer Austauschdienst (DAAD)

Deutscher Akademischer Austausch Dienst (DAAD)

CONICET

Consejo Nacional de Investigaciones Científicas y Técnicas de Argentina (CONICET)