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Different β-alanine dimeric forms in trifluoromethanesulfonic acid salts : XRD and vibrational studies.
Autorzy
Rok wydania
2018
Czasopismo
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Numer woluminu
193
Strony
156-168
DOI
10.1016/j.saa.2017.12.018
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Two new crystalline salts: β-alaninium trifluoromethanesulfonate (β-AlaOTf) and bis(β-alanine) trifluoromethanesulfonate (β-2AlaOTf) were obtained. The former one contains diprotonated β-alanine dimer, the latter one monoprotonated β-alanine dimer. Both compounds were studied by single crystal XRD, vibrational (IR and Raman) spectroscopy and calorimetric method. The quantum-mechanical calculations (DFT/B3LYP/6-311++G(2d,2p)) for the diprotonated dimer were carried out. The β-AlaOTf salt crystallizes in the P1¯ space group of triclinic system (Z=2), the β-2AlaOTf in the P21/m space group of monoclinic system (Z=2). The vibrational data for the studied compounds are discussed in relation to their crystal structure, and provide insight into the character of hydrogen bonds and β-alanine protonation. The studied crystals do not exhibit phase transitions in the solid state.
Słowa kluczowe
hydrogen bonds, Trifluoromethanesulfonic anion, vibrational spectroscopy, X-ray diffraction, β-Alanine dimers
Adres publiczny
https://dx.doi.org/10.1016/j.saa.2017.12.018
Strona internetowa wydawcy
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