Preparation and Spectroscopic Studies of FC(O)SSCl

MELINA V. COZZARÍN; SHENGRUI TONG; MAOFA GE; CARLOS O. DELLA VÉDOVA; ROSANA M. ROMANO

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

WILEY-V C H VERLAG GMBH

Lugar: Weinheim; Año: 2016 vol. 2016 p. 5568 - 5574

1434-1948

The hitherto unknown FC(O)SSCl molecule has been prepared by the reaction of ClC(O)SSCl with TlF under vacuum conditions. The molecule was characterized by its electron-impact mass spectrum, the IR spectrum of a vapour-phase sample, the Raman spectrum of the liquid, and also the matrix-isolated FTIR spectra. FC(O)SSCl is composed of an equilibrium mixture of two conformers, syn-gauche and anti-gauche, both in the vapour and liquid phases, with an approximate ratio of 80:20. The valence electronic properties of FC(O)SSCl were studied by photoelectron spectroscopy. The first ionization potential was observed at 10.14 eV, and the HOMO was assigned to the nonbonding electron lone pair located on the S atom bonded to the carbonyl group. A decrease in the dihedral angle of the S?S bond after ionization was predicted by quantum chemical calculations.