![Sample our Physical Sciences journals, sign in here to start your FREE access for 14 days]({"type":"image" , "src" : "/sda/110819/TOC-Subject-Sample-2021-Physical-Sciences.jpg"})
Abstract
A comprehensive theoretical and experimental study has been undertaken on the sodium azidodithiocarbonate salt, [Na]+[CS2N3]−. The IR and Raman spectra are reported and for the first time were assigned and compared to the quantum chemically calculated vibrational spectra with which they were found to be in excellent agreement. Investigation of the 14N NMR spectrum and 13C NMR spectrum results in the first report of the NMR spectra for the sodium salt of the [CS2N3]− anion. The structure of this compound was investigated quantum chemically to ascertain the likely reason for the expenmentally observed ring structure being adopted rather than the chain structure. The results are in agreement with the experimentally deduced ring structure which was found to be energetically favorable over the chain structure by 8.3 kcal mol−1. The 14N NMR spectrum confirms the absence of a covalently bound azide unit as do the observed vibrational spectra.
