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FT-IR and FT-Raman spectra of two 1,3,4-substituted-1,2,4-triazolium salts in the polycrystalline state were recorded in the 4000–100cm −1 spectral region as part of a series of spectroscopic and theoretical analysis of azolium salts. The molecular structures and the vibrational spectra (including PED calculations) were described by using the DFT hybrid functional (B3LYP). The results of computation...
An analysis of the molecular structures of the benzyl and adamantyl derivatives of 1,3-diazolium salts in solid state was carried out based on the detailed interpretation of their vibrational spectra. The description of IR and Raman spectra was supported by DFT (B3LYP) calculations of the unsubstituted and substituted imidazolium cations as models. These results allowed finding markers bands originated...
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