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

Autor:	N. Kanagathara, K. Ayisha Begam, M.K. Marchewka
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	DFT Oxalic acid (OA) B3LYP FT-IR FT Raman Materials of engineering and construction. Mechanics of materials TA401-492
Zdroj:	Materials Letters: X, Vol 15, Iss , Pp 100163- (2022)
Druh dokumentu:	article
ISSN:	2590-1508
DOI:	10.1016/j.mlblux.2022.100163
Popis:	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.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/af2c01374085462094d871f83b0f432a Zobrazit plný text záznamu View record in DOAJ