A structural and vibrational study on the first condensed borosulfate K5[B(SO4)4] by using the FTIR–Raman spectra and DFT calculations

The first borosulfate, K5[B(SO4)4] (recently synthesized by Henning A. Höppe, Karolina Kazmierczak, Michael Daub, Katharina Förg, Franziska Fuchs, Harald Hillebrecht, 2012) was characterized by infrared and Raman spectroscopies. Density functional theory (DFT) calculations were used to study the structure and vibrational properties of the compound. Employing the B3P86 and B3LYP levels of theory, the molecular structures of the compound were theoretically determined in gas phase and the harmonic vibrational frequencies were evaluated at the same levels. The calculated harmonic vibrational frequencies for the borosulfate compound are consistent with the experimental IR and Raman spectra. These calculations gave us a precise knowledge of the normal modes of vibration taking into account the type of coordination adopted by sulfate groups of this compound as ligands with C3v and C2v symmetries. A complete assignment of all the observed bands in the IR and Raman spectra for K5[B(SO4)4] was performed. Here, the infrared and Raman spectra of K5[B(SO4)4] were interpreted, discussed and completely assigned. The nature of the KO, KS, BO, and SO bonds and the topological properties of the compound were investigated and analyzed by means of Natural Bond Order (NBO) and Bader’s Atoms in Molecules theory (AIM), respectively.

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► The first borosulfate, K5B(SO4)4 was characterized by IR and Raman spectroscopies.
► DFT calculations were used to study it structure and vibrational properties.
► A complete assignment of the IR and Raman spectra for K5B(SO4)4 was performed.
► The nature of the KO, KS, BO, and SO bonds were analyzed by NBO study.
► The topological properties of the compound were investigated by AIM analysis.