Repozytorium
Wyszukaj
Kolekcje
Inne
Crystal structure, Hirshfeld surface analysis, thermal behavior and spectroscopic investigations (FT-IR and CP-MAS NMR)) of a new organosulfate, [C6H22N4]4+(SO42−)(HSO4−)2
Autorzy
Rok wydania
2025
Czasopismo
Journal of Molecular Structure
Numer woluminu
1343
Strony
142795/1-142795/9
DOI
10.1016/j.molstruc.2025.142795
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Crystals of a new organosulfate, [C6H22N4]4+(SO42−)(HSO4−)2 I were prepared at room temperature by slow evaporation. Suitable crystals have been subjected to X-ray diffraction, TG-DTA, IR and NMR spectroscopy accomplished with DFT calculation. The results of these investigations are discussed. The combination of N,N'-Bis(2-aminoethyl)ethane-1,2-diamine with sulfuric acid was confirmed by FT-IR studies using a Nicolet IR200 FT-IR spectrometer in the range 4000-400 cm−1. The crystal data of the title compound were collected by subjecting the grown samples to single crystal XRD and the study reveals that the organosulfate is triclinic and it belongs to P space group. The calculated lattice parameter values are a = 9.3851(2), b = 11.5963(3), c = 16.2294(4) Å, α = 102.0600(10), β = 101.4790(10), γ = 98.8180(10) °, Z = 4 and V = 1657.39(7) Å3. From the structural investigation, it is found that the studied compound is built by trimers resulting from the association of SO42− and HSO4− anions through O-H…O hydrogen bonds to form rows propagating along the b direction. The tetracations connect these rows via N-H...O hydrogen bonds and C-H...O interactions to create a three-dimensional framework. From the infrared spectroscopy analysis, the functional groups were identified. Simultaneously, the thermal behavior, NMR spectroscopy and Hirshfeld surface analyses were also elucidated.
Słowa kluczowe
X-ray diffraction, Thermal behavior, CP-MAS NMR, Hirshfeld surface, DFT
Adres publiczny
http://dx.doi.org/10.1016/j.molstruc.2025.142795
Strona internetowa wydawcy
Podobne publikacje
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).
Arbi M., Khedhiri Lamia, Wojtaś Maciej, Jeanneau Erwann, Lefebvre Frederic, Nasr Cherif Ben
Crystal structure, Hirshfeld surface analysis, thermal behavior and spectroscopic investigations of a new organic cyclohexaphosphate, (C10H15N2)4(Li)2(P6 O18)(H2O)6.
Khedhiri Lamia, Hamdi A., Soudani S., Kaminsky Werner, Lefebvre Frederic, Jelsch C., Wojtaś Maciej, Nasr Cherif Ben
Crystal and geometry-optimized structure, Hirshfeld surface analysis and physicochemical studies of a new Co(II) complex with the ligand 2-amino-6-methoxypyrimidine.
Nbili W., Soudani S., Kaabi K., Wojtaś Maciej, Ferretti Valeria, Lefebvre Frederic, Jelsch C., Nasr Cherif Ben