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.