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Inorg Chem. 2018 Dec 3;57(23):14834-14842. doi: 10.1021/acs.inorgchem.8b02581. Epub 2018 Nov 16.

Preparation and Properties of Chlorosulfuryl Chloroformate, ClC(O)OSO2Cl.

Author information

1
CEQUINOR (UNLP, CCT-CONICET La Plata), Departamento de Química, Facultad de Ciencias Exactas , Universidad Nacional de La Plata . Boulevard 120, N° 1465 , La Plata CP1900 , Argentina.
2
College of Chemistry, Chemical Engineering and Materials Science , Soochow University , Suzhou 215123 , Jiangsu , China.
3
Institut für Chemie und Biochemie, Anorganische Chemie , FU Berlin , Fabeckstraße 34/36 , Berlin 14195 , Germany.
4
FB C, Anorganische Chemie , Bergische Universität Wuppertal , Gaußstraße 20 , Wuppertal 42119 , Germany.
5
Fakultät für Chemie, Lehrstuhl für Anorganische Chemie und Strukturchemie , Universität Bielefeld , Universitätsstraße 25 , Bielefeld 33615 , Germany.

Abstract

The novel chlorosulfuryl chloroformate, ClC(O)OSO2Cl, was prepared by the reaction of CCl4 and SO3. Alternatively, the compound was obtained from the direct insertion reaction of SO3 to Cl2C═O. The latter reaction constitutes also a confirmation of the proposed mechanism for the former one. Density functional theory and MP2 theoretical approximations predict the existence of two conformers, syn-gauche and syn-anti, depending on the value adopted by the dihedral angles ϕ(Cl-C-O-S) and ϕ(C-O-S-Cl). The structure of the syn-gauche conformer was determined by gas-phase electron diffraction (GED). The existence of the syn-anti conformer can be neither confirmed nor excluded by the GED experiment. Vibrational spectra (vapor-phase and argon-matrix Fourier transform infrared and liquid Fourier transform Raman) were interpreted by an equilibrium mixture between both conformers.

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