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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...
The molecular vibrations of polycrystalline 1,3-dimethylbenzimidazolium chlorate(VII) and 1,3-di-1-adamantylbenzimidazolium chlorate(VII) were investigated by FT-IR and FT-Raman spectroscopies. In addition, density functional method (B3LYP) was used to determine the geometrical and vibrational characteristics of the titled compounds. In computation, the cation–chlorate(VII) anion interaction was neglected...
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