{"title":"基于1,3,4-恶二唑的探针分子用于晶体结构分析和Sn4+鉴定","authors":"Y. Zhou, S. -Y. Feng, D. -H. Zhang","doi":"10.1134/S002247662411012X","DOIUrl":null,"url":null,"abstract":"<p>In order to develop the application of 1,3,4-oxadiazole compounds in the direction of fluorescent probes, we modified the probes by introducing 2-(bromomethyl)pyridine on the amino group of 1,3,4-oxadiazole derivatives, and synthesized HL1(2-(5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl)-N-(pyridin-2-ylmethyl)aniline). Its structure was characterized by NMR, HRMS and single crystal X-ray diffraction. The weak interaction of HL1 was analyzed by using Multiwfn to draw Hirshfeld surface. The HOMO and LUMO orbitals of HL1 were analyzed in B3LYP/6-311++G basis set using DFT theory. HL1 is highly selective to Sn<sup>4+</sup> in ACN, LOD = 5.08∙10<sup>–7</sup> M, Ka = 1.73∙103M<sup>–1</sup>.</p>","PeriodicalId":668,"journal":{"name":"Journal of Structural Chemistry","volume":"65 11","pages":"2250 - 2259"},"PeriodicalIF":1.2000,"publicationDate":"2024-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A Probe Molecule Based on 1,3,4-Oxadiazole Constructed for Crystal Structure Analysis and Sn4+ Identification\",\"authors\":\"Y. Zhou, S. -Y. Feng, D. -H. Zhang\",\"doi\":\"10.1134/S002247662411012X\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>In order to develop the application of 1,3,4-oxadiazole compounds in the direction of fluorescent probes, we modified the probes by introducing 2-(bromomethyl)pyridine on the amino group of 1,3,4-oxadiazole derivatives, and synthesized HL1(2-(5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl)-N-(pyridin-2-ylmethyl)aniline). Its structure was characterized by NMR, HRMS and single crystal X-ray diffraction. The weak interaction of HL1 was analyzed by using Multiwfn to draw Hirshfeld surface. The HOMO and LUMO orbitals of HL1 were analyzed in B3LYP/6-311++G basis set using DFT theory. HL1 is highly selective to Sn<sup>4+</sup> in ACN, LOD = 5.08∙10<sup>–7</sup> M, Ka = 1.73∙103M<sup>–1</sup>.</p>\",\"PeriodicalId\":668,\"journal\":{\"name\":\"Journal of Structural Chemistry\",\"volume\":\"65 11\",\"pages\":\"2250 - 2259\"},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2024-12-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S002247662411012X\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S002247662411012X","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
引用次数: 0
摘要
为了开发1,3,4-恶二唑类化合物在荧光探针方面的应用，我们在1,3,4-恶二唑衍生物的氨基上引入2-（溴甲基）吡啶对探针进行修饰，合成了HL1（2-（5-（2-氨基苯基）-1,3,4-恶二唑-2-基）- n-（吡啶-2-基甲基）苯胺）。通过NMR、HRMS和单晶x射线衍射对其结构进行了表征。利用Multiwfn绘制Hirshfeld曲面，分析了HL1的弱相互作用。利用DFT理论，在B3LYP/6-311++G基集中分析了HL1的HOMO和LUMO轨道。HL1在ACN中对Sn4+具有高度选择性，LOD = 5.08∙10-7 M, Ka = 1.73∙103M-1。
A Probe Molecule Based on 1,3,4-Oxadiazole Constructed for Crystal Structure Analysis and Sn4+ Identification
In order to develop the application of 1,3,4-oxadiazole compounds in the direction of fluorescent probes, we modified the probes by introducing 2-(bromomethyl)pyridine on the amino group of 1,3,4-oxadiazole derivatives, and synthesized HL1(2-(5-(2-aminophenyl)-1,3,4-oxadiazol-2-yl)-N-(pyridin-2-ylmethyl)aniline). Its structure was characterized by NMR, HRMS and single crystal X-ray diffraction. The weak interaction of HL1 was analyzed by using Multiwfn to draw Hirshfeld surface. The HOMO and LUMO orbitals of HL1 were analyzed in B3LYP/6-311++G basis set using DFT theory. HL1 is highly selective to Sn4+ in ACN, LOD = 5.08∙10–7 M, Ka = 1.73∙103M–1.
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