A novel thioperoxide, chlorocarbonylsulfenyl acetate, ClC(O)SOC(O)CH3: Characterized by HeI photoelectron spectroscopy (PES), and theoretical investigation

A novel thioperoxide, chlorocarbonylsulfenyl acetate, ClC(O)SOC(O)CH3, has been generated through a convenient way by gas-solid reaction between ClC(O)SCl and AgOC(O)CH3. Photoelectron spectroscopy and theoretical calculations have been performed to investigate the electronic and geometrical structure. ClC(O)SOC(O)CH3 is theoretically predicted to prefer gauche structure as the most stable conformation. In ClC(O)SOC(O)CH3, the S-O bond length and the dihedral angle around S-O bond for the most stable conformer are 1.665 Å and 82.4° (B3LYP/6-311++G(3df,3pd)), respectively. The first vertical ionization energy of ClC(O)SOC(O)CH3 is determined to be 10.43 eV.