STRUCTURE STUDY, HIRSHFELD SURFACE ANALYSIS, THERMAL, VIBRATIONAL AND DFT INVESTIGATION OF 2,4,6-TRIAMINO-1,3,5-TRIAZIN-1-IUM SELENATE

A novel inorganic-organic hybrid material (C 3 H 8 N 6 )(SeO 4 ) is synthesized by slow evaporation and its crystal structure is determined by single crystal X-ray diffraction. The 2,4,6-triamino-1,3,5-triazin-1-ium selenate compound crystallizes in the monoclinic system with the C 2/ c space group...

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Bibliographic Details
Published in:Journal of structural chemistry 2021-08, Vol.62 (8), p.1293-1308
Main Authors: Messoudi, N., Elleuch, S., Jarraya, K.
Format: Article
Language:English
Subjects:
Atomic
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Crystal structure
Density functional theory
Hydrogen bonds
Inorganic Chemistry
Molecular
NMR
Nuclear magnetic resonance
Optical and Plasma Physics
Physical Chemistry
Qualitative analysis
Room temperature
Single crystals
Solid State Physics
Surface analysis (chemical)
Thermal analysis
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Summary:A novel inorganic-organic hybrid material (C 3 H 8 N 6 )(SeO 4 ) is synthesized by slow evaporation and its crystal structure is determined by single crystal X-ray diffraction. The 2,4,6-triamino-1,3,5-triazin-1-ium selenate compound crystallizes in the monoclinic system with the C 2/ c space group and the following cell parameters: a  = 18.854(3) Å, b  = 8.755(12) Å, c  = 13.067(18) Å, and β = 129.344(4)°. The structure is characterized by the Hirshfeld surface analysis, solid state 13 C NMR, qualitative EDXS analysis, thermal analysis, and vibrational spectroscopy at room temperature. These tests unveil not only the occurrence and independence of anionic and cationic groups, but also the importance of hydrogen bonds . In addition, theoretical calculations based on the DFT/B3LYP/LanL2DZ method and the time-dependent density functional theory are performed in order to gain more information and help in the examination of overall properties of the title compound.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476621080175