{"title":"无限烯的 1H 和 13C NMR 光谱以及芳香分子的环流效应。","authors":"Erich Kleinpeter, Andreas Koch","doi":"10.1002/mrc.5467","DOIUrl":null,"url":null,"abstract":"<p>The spatial magnetic properties (through-space NMR shieldings—TSNMRSs—actually the ring current effect in <sup>1</sup>H NMR spectroscopy) of the recently synthesized infinitene (the helically twisted [12]circulene) have been calculated using the GIAO perturbation method employing the nucleus-independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSS) of various size and direction. Both <sup>1</sup>H and <sup>13</sup>C chemical shifts of infinitene and the aromaticity of this esthetically very appealing molecule have been studied subject to the ring current effect thus obtained. This spatial magnetic response property of TSNMRSs dominates the different magnitude of <sup>1</sup>H and <sup>13</sup>C chemical shifts, especially in the cross-over section of infinitene, which is unequivocally classified as an aromatic molecule based on the deshielding belt of its ring current effect. Differences in aromaticity of infinitene compared with isolated benzene can also be qualified and quantified on the magnetic criterion.</p>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"62 9","pages":"686-693"},"PeriodicalIF":1.9000,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mrc.5467","citationCount":"0","resultStr":"{\"title\":\"1H and 13C NMR spectra of infinitene and the ring current effect of the aromatic molecule\",\"authors\":\"Erich Kleinpeter, Andreas Koch\",\"doi\":\"10.1002/mrc.5467\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The spatial magnetic properties (through-space NMR shieldings—TSNMRSs—actually the ring current effect in <sup>1</sup>H NMR spectroscopy) of the recently synthesized infinitene (the helically twisted [12]circulene) have been calculated using the GIAO perturbation method employing the nucleus-independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSS) of various size and direction. Both <sup>1</sup>H and <sup>13</sup>C chemical shifts of infinitene and the aromaticity of this esthetically very appealing molecule have been studied subject to the ring current effect thus obtained. This spatial magnetic response property of TSNMRSs dominates the different magnitude of <sup>1</sup>H and <sup>13</sup>C chemical shifts, especially in the cross-over section of infinitene, which is unequivocally classified as an aromatic molecule based on the deshielding belt of its ring current effect. Differences in aromaticity of infinitene compared with isolated benzene can also be qualified and quantified on the magnetic criterion.</p>\",\"PeriodicalId\":18142,\"journal\":{\"name\":\"Magnetic Resonance in Chemistry\",\"volume\":\"62 9\",\"pages\":\"686-693\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-05-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mrc.5467\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Magnetic Resonance in Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/mrc.5467\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Magnetic Resonance in Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/mrc.5467","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
1H and 13C NMR spectra of infinitene and the ring current effect of the aromatic molecule
The spatial magnetic properties (through-space NMR shieldings—TSNMRSs—actually the ring current effect in 1H NMR spectroscopy) of the recently synthesized infinitene (the helically twisted [12]circulene) have been calculated using the GIAO perturbation method employing the nucleus-independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSS) of various size and direction. Both 1H and 13C chemical shifts of infinitene and the aromaticity of this esthetically very appealing molecule have been studied subject to the ring current effect thus obtained. This spatial magnetic response property of TSNMRSs dominates the different magnitude of 1H and 13C chemical shifts, especially in the cross-over section of infinitene, which is unequivocally classified as an aromatic molecule based on the deshielding belt of its ring current effect. Differences in aromaticity of infinitene compared with isolated benzene can also be qualified and quantified on the magnetic criterion.
期刊介绍：
MRC is devoted to the rapid publication of papers which are concerned with the development of magnetic resonance techniques, or in which the application of such techniques plays a pivotal part. Contributions from scientists working in all areas of NMR, ESR and NQR are invited, and papers describing applications in all branches of chemistry, structural biology and materials chemistry are published.
The journal is of particular interest not only to scientists working in academic research, but also those working in commercial organisations who need to keep up-to-date with the latest practical applications of magnetic resonance techniques.
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