A comprehensive investigation of sodium azidodithiocarbonate

A comprehensive theoretical and experimental study has been undertaken on t he sodium azidodithiocarbonate salt, [Na](+)[CS2N3](-). The IR and Raman sp ectra are reported and for the first time were assigned and compared to the quantum chemically calculated vibrational spectra with which they were fou nd to be in excellent agreement. Investigation of the N-14 NMR spectrum and C-13 NMR spectrum results in the first report of the NMR spectra for the s odium salt of the [CS2N3](-) anion. The structure of this compound was inve stigated quantum chemically to ascertain the likely reason for the experime ntally observed ring structure being adopted rather than the chain structur e. The results are in agreement with the experimentally deduced ring struct ure which was found to be energetically favorable over the chain structure by 8.3 kcal mol(-1). The N-14 NMR spectrum confirms the absence of a covale ntly bound azide unit as do the observed vibrational spectra.