Experimental and quantum chemical investigation on fluorocarbonylsulfenyl benzoate, FC(O)SOC(O)C6H5

The novel compound fluorocarbonylsulfenyl benzoate, FC(O)SOC(O)C6H5, has been generated through a convenient way by gas–solid reaction between FC(O)SCl and AgOC(O)C6H5. The electronic structure of FC(O)SOC(O)C6H5 has been studied by photoelectron spectroscopy (PES), together with quantum chemical calculations. The compound prefers a gauche conformation with both CO bonds syn to the SO bond as the most stable conformation. In FC(O)SOC(O)C6H5, the SO bond length and the dihedral angle around SO bond for the most stable conformer are 1.687 Å and 82.2° (B3LYP/6-311++G(d,p)), respectively. The outermost electrons of FC(O)SOC(O)C6H5 reside in benzyl ring, and the experimental first vertical ionization energy of FC(O)SOC(O)C6H5 is 9.88 eV.