HeI photoelectron spectroscopy and quantum chemical investigation on trichloromethanesulfenyl benzoate, C6H5C(O)OSCCl3

Trichloromethanesulfenyl benzoate, C6H5C(O)OSCCl3 was prepared in the gas phase through gas-solid heterogeneous reaction between CCl3SCl vapor and powdered C6H5C(O)OAg. The electronic structure of C6H5C(O)OSCCl3 has been studied by photoelectron spectroscopy (PES), together with quantum chemical calculations. The S-O bond length (rSO) and the torsional angle around S-O bond (δCSOC) of the gauche conformer are determined to be 1.691 Å and 104.4° at the MP2/6-311++G(d,p) level, respectively. The first vertical ionization energy of C6H5C(O)OSCCl3 is 9.46 eV, as revealed by PES. The ionization process of the first ionization potential comes from the π orbital at benzene ring.