Preparation and Properties of Chlorosulfuryl Chloroformate, ClC(O)OSO 2 Cl

DELLA VÉDOVA, CARLOS O.; WILLNER, HELGE; ROMANO, ROSANA M.; ZENG, XIAOQING; SCHWABEDISSEN, JAN; MORENO BETANCOURT, ANGÉLICA; BECKERS, HELMUT; MITZEL, NORBERT W.

INORGANIC CHEMISTRY

AMER CHEMICAL SOC

Lugar: Washington; Año: 2018 vol. 57 p. 14834 - 14842

0020-1669

The novel chlorosulfuryl chloroformate, ClC-(O)OSO 2 Cl, was prepared by the reaction of CCl 4 and SO 3 .Alternatively, the compound was obtained from the directinsertion reaction of SO 3 to Cl 2 CO. The latter reactionconstitutes also a confirmation of the proposed mechanism forthe former one. Density functional theory and MP2theoretical approximations predict the existence of twoconformers, syn−gauche and syn−anti, depending on thevalue adopted by the dihedral angles ϕ(Cl−C−O−S) andϕ(C−O−S−Cl). The structure of the syn−gauche conformerwas determined by gas-phase electron diffraction (GED). Theexistence of the syn−anti conformer can be neither confirmednor excluded by the GED experiment. Vibrational spectra(vapor-phase and argon-matrix Fourier transform infrared and liquid Fourier transform Raman) were interpreted by anequilibrium mixture between both conformers.