Gas-phase experimental and theoretical near edge X-ray absorption fine structure study of 2-mercaptobenzothiazole

Near edge X-ray absorption fine structure (NEXAFS) spectra of 2-mercaptobenzothiazole have been investigated from experimental and theoretical points of view. High-resolution NEXAFS spectra (total-ion-yield) have been obtained in the gas phase near the carbon and nitrogen K-edges, and sulfur L2,3-edges using synchrotron radiation. The experimental data are interpreted with the help of static-exchange (STEX) ab initio calculations for the different edges and compared with previously reported experimental and theoretical spectra of a similar molecule, the 2-mercaptobenzoxazole. The good agreement between experiment and theory allows for a detailed discussion and assignment of the various features observed. A vibrational progression at the C K-edge is also identified in the highly resolved experimental spectrum.