XRD, FT-IR, FT-Raman spectra and ab initio HF vibrational analysis of bis (5-amino-3-carboxy-1H-1,2,4-triazol-4-ium) selenate dihydrate

Add time:08/10/2019    Source:sciencedirect.com

The selenic hydrogen bonded salt Bis(5-amino-3-carboxy-1H-1,2,4-triazol-4-ium) selenate dihydrate (BACTSe) has been synthesized and characterized by XRD, FT-IR and FT-Raman techniques. It crystallizes in the C2/c space group and displays a three-dimensional framework stabilized mainly via intermolecular OH⋯O, NH ⋯O and OH⋯N hydrogen bonds. The quantum chemical study performed with ab initio UHF method using 6-311G(d,p) base set, has permitted the determination of the structural parameters, the total energy, the HOMO and LUMO energies, the thermodynamic parameters and the NBO charges. Moreover, normal mode frequencies and corresponding vibrational assignments have been examined.

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