Abstract
Raman spectra of single crystals of κ-(BDH-TTP) 4Hg 3X 8, where X = Cl, Br, were recorded in the 250–3000 cm −1 frequency range for two polarizations of incident light. Additionally, the polarized reflectance spectra of the single crystals of the compounds were recorded from 600 to 7000 cm −1 and fitted with the Lorentz model. The ab initio calculations of normal mode frequencies of the neutral BDH-TTP molecule, the BDH-TTP + cation, and mercury-containing anions were performed. The calculations provided the assignment of vibrational modes observed in the experimental spectra. The analysis of the theoretical and the experimental Raman spectra suggests that both salts contain two kinds of donor molecules: differently charged or/and crystallographically independent ones.
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