Structural and vibrational analysis of 2, 4-diamino-6-methyl-1, 3, 5-triazin-1-ium-hydrogen oxalate

An organic crystalline salt − 2,4-Diamino-6-methyl-1,3,5-triazin- 1-ium hydrogen oxalate (DMTO) has hydrogen interactions viz. NH⋯O, CH⋯O, NH⋯N and OH⋯O gives interesting vibrational effect. X-ray diffraction study reveals that DMTO is crystallized in triclinic centrosymmetric space group P-1 as...

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Bibliographic Details
Published in:Materials letters. X 2022-09, Vol.15, p.100163, Article 100163
Main Authors: Kanagathara, N., Begam, K. Ayisha, Marchewka, M.K.
Format: Article
Language:English
Subjects:
B3LYP
DFT
FT Raman
FT-IR
Oxalic acid (OA)
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Summary:An organic crystalline salt − 2,4-Diamino-6-methyl-1,3,5-triazin- 1-ium hydrogen oxalate (DMTO) has hydrogen interactions viz. NH⋯O, CH⋯O, NH⋯N and OH⋯O gives interesting vibrational effect. X-ray diffraction study reveals that DMTO is crystallized in triclinic centrosymmetric space group P-1 as expected. Structural as well as the vibrational spectra have been discussed on the basis of density functional theory (DFT) using B3LYP hybrid functional with the basis set 6–311++G(d,p). Acidic proton of the oxalic acid (OA) is transferred to 2,4-diamino-6-methyl-1,3,5-triazine (DAMT) and giving rise to singly protonated 2,4-diamino-6-methyl-1,3,5-triazinium ion.
ISSN:2590-1508
2590-1508
DOI:10.1016/j.mlblux.2022.100163