Vibrational spectroscopy as a confirmation method for structural analysis
Ahmed S. Abdel-Rahman, Seham Kamal Abdel-Aal, G. Faigel, K. Kamarás, Gábor Bortel, Arron Pekker · Acta Crystallographica Section A Foundations and Advances · 2021
In this work, the results obtained by single X-ray diffraction (XRD); even if for larger R-factor, are confirmed by another independent technique, one can study the vibrational spectroscopy with symmetry and group theory character tables. This method can be applied on the whole molecule or a part of it, mainly we search for function groups such as H2O, an ionic part such as NH 4+ or metal halide such as (MnBrx). The fine XRD data results five possible solutions for the same molecule with the same chemical formula, although the R-factor values are so close, this method can distinguish between these possible solutions upon the crystal structure. The study of C5H10(NH3)2(MnCl4Br2) results one solution of XRD is confirmed by IR and Raman spectroscopy.