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Inne
Synthesis and characterization of two organic cation hydrogensulfates: 1-(2,5-dimethylphenyl)piperazine-1,4-diium bis(hydrogensulfate) monohydrate (SI) and 1-(2,3-dimethylphenyl) piperazine-1,4-diium bis(hydrogensulfate) (SII).
Autorzy
Rok wydania
2017
Czasopismo
Journal of Molecular Structure
Numer woluminu
1134
Strony
625-637
DOI
10.1016/j.molstruc.2016.12.099
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Treatment of 1-(2,5-dimethylphenyl)piperazine and 1-(2,3-dimethylphenyl)piperazine with H2SO4 in 2:1 molar ratio at RT affords the corresponding sulfate salts [C12H20N2][HSO4]2·H2O (SI) and [C12H20N2][HSO4]2 (SII). These compounds have been characterized by X-ray diffraction, thermal analysis and spectroscopic investigations (IR and NMR). In the atomic arrangement of (SI) the HSO4− anions are associated by pairs linked to the water molecules forming corrugated ribbons, while in the (SII) structure, the pairs of the HSO4− anions form corrugated chains. Solid-state 13C and 15N CP-MAS NMR spectroscopies are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. NMR peaks were attributed with the aid of DFT calculations. The electronic properties such as HOMO and LUMO energies were determined.
Słowa kluczowe
x-ray diffraction, crystal structure, CP-MAS NMR, infrared spectroscopy, Thermal analysis
Adres publiczny
http://dx.doi.org/10.1016/j.molstruc.2016.12.099
Strona internetowa wydawcy
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