{"title":"2,4-二氨基-6-甲基-1,3,5-三嗪-1-氢草酸盐的结构和振动分析","authors":"N. Kanagathara , K. Ayisha Begam , M.K. Marchewka","doi":"10.1016/j.mlblux.2022.100163","DOIUrl":null,"url":null,"abstract":"<div><p>An organic crystalline salt − 2,4-Diamino-6-methyl-1,3,5-triazin- 1-ium hydrogen oxalate (DMTO) has hydrogen interactions viz. N<img>H⋯O, C<img>H⋯O, N<img>H⋯N and O<img>H⋯O gives interesting vibrational effect. X-ray diffraction study reveals that DMTO is crystallized in triclinic centrosymmetric space group <em>P</em>-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.</p></div>","PeriodicalId":18245,"journal":{"name":"Materials Letters: X","volume":null,"pages":null},"PeriodicalIF":2.2000,"publicationDate":"2022-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2590150822000436/pdfft?md5=8db5f529fdc2298d17693d487f5b74e8&pid=1-s2.0-S2590150822000436-main.pdf","citationCount":"1","resultStr":"{\"title\":\"Structural and vibrational analysis of 2, 4-diamino-6-methyl-1, 3, 5-triazin-1-ium-hydrogen oxalate\",\"authors\":\"N. Kanagathara , K. Ayisha Begam , M.K. Marchewka\",\"doi\":\"10.1016/j.mlblux.2022.100163\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>An organic crystalline salt − 2,4-Diamino-6-methyl-1,3,5-triazin- 1-ium hydrogen oxalate (DMTO) has hydrogen interactions viz. N<img>H⋯O, C<img>H⋯O, N<img>H⋯N and O<img>H⋯O gives interesting vibrational effect. X-ray diffraction study reveals that DMTO is crystallized in triclinic centrosymmetric space group <em>P</em>-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.</p></div>\",\"PeriodicalId\":18245,\"journal\":{\"name\":\"Materials Letters: X\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2022-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S2590150822000436/pdfft?md5=8db5f529fdc2298d17693d487f5b74e8&pid=1-s2.0-S2590150822000436-main.pdf\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Materials Letters: X\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2590150822000436\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Letters: X","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2590150822000436","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
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. NH⋯O, CH⋯O, NH⋯N and OH⋯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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