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 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.

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