Vibrational spectroscopic and ab initio molecular orbital studies of the normal and 13C-labelled trifluoromethanesulfonate anion

Infrared and Raman spectra of both normal and 13C-labelled tetrabutylammonium trifluoromethanesulfonate (triflate) [Bu4N·CF3SO3] and mercury triflate Hg(CF3SO3)2 were recorded at room temperature. The observed isotopic frequency shifts and bandwidths in the vibrational spectra of the triflate anion were taken into account in the assignments of the vibrational modes of the triflate anion. These assignments were supported by ab initio Hartree—Fock self-consistent field (HF-SCF) calculations of vibrational frequencies and normal modes for the triflate anion.