UV spectroscopy and heats of formation of CF3C(O)SH and CF3C(O)SCF3: A theoretical investigation

► Quantum-chemical determination of ΔHf,298K° of syn and anti CF3C(O)SH and CF3C(O)SCF3 compounds. ► We estimate the UV-vis absorption spectra of the CF3C(O)SH and CF3C(O)SCF3 from CASSCF method. ► The nπ∗ (S1) and ππ∗ (S2) transitions were characterized on the C(O)S group.