{"title":"粉末样品中直接与顺磁性钴（II）离子结合的氯原子的固态35/37Cl NMR检测。","authors":"Lukas Bauder, Gang Wu","doi":"10.1002/mrc.5407","DOIUrl":null,"url":null,"abstract":"<p>We report high-quality solid-state <sup>35/37</sup>Cl NMR spectra for chlorine atoms directly bonded to paramagnetic cobalt(II) ions (high spin <i>S</i> = 3/2) in powered samples of CoCl<sub>2</sub>, CoCl<sub>2</sub>·2H<sub>2</sub>O, CoCl<sub>2</sub>·6H<sub>2</sub>O, and CoCl<sub>2</sub>(terpy) (terpy = 2,2′:6′,2″-terpyridine). Because solid-state <sup>35/37</sup>Cl NMR spectra for paramagnetic cobalt(II) compounds often cover an extremely wide spectral range, they were recorded in this work in the form of variable-offset cumulative spectra. Solid-state <sup>35/37</sup>Cl NMR measurements were performed at three magnetic fields (11.7, 14.1, and 16.5 T) and analysis of data yielded information about <sup>35/37</sup>Cl quadrupole coupling and hyperfine coupling tensors in these paramagnetic cobalt(II) compounds. Experimental <sup>35/37</sup>Cl NMR tensors were found to be in reasonable agreement with quantum chemical calculations based on a periodic DFT method implemented in BAND.</p>","PeriodicalId":18142,"journal":{"name":"Magnetic Resonance in Chemistry","volume":"62 3","pages":"145-155"},"PeriodicalIF":1.9000,"publicationDate":"2023-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mrc.5407","citationCount":"0","resultStr":"{\"title\":\"Solid-state 35/37Cl NMR detection of chlorine atoms directly bound to paramagnetic cobalt(II) ions in powder samples\",\"authors\":\"Lukas Bauder, Gang Wu\",\"doi\":\"10.1002/mrc.5407\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>We report high-quality solid-state <sup>35/37</sup>Cl NMR spectra for chlorine atoms directly bonded to paramagnetic cobalt(II) ions (high spin <i>S</i> = 3/2) in powered samples of CoCl<sub>2</sub>, CoCl<sub>2</sub>·2H<sub>2</sub>O, CoCl<sub>2</sub>·6H<sub>2</sub>O, and CoCl<sub>2</sub>(terpy) (terpy = 2,2′:6′,2″-terpyridine). Because solid-state <sup>35/37</sup>Cl NMR spectra for paramagnetic cobalt(II) compounds often cover an extremely wide spectral range, they were recorded in this work in the form of variable-offset cumulative spectra. Solid-state <sup>35/37</sup>Cl NMR measurements were performed at three magnetic fields (11.7, 14.1, and 16.5 T) and analysis of data yielded information about <sup>35/37</sup>Cl quadrupole coupling and hyperfine coupling tensors in these paramagnetic cobalt(II) compounds. Experimental <sup>35/37</sup>Cl NMR tensors were found to be in reasonable agreement with quantum chemical calculations based on a periodic DFT method implemented in BAND.</p>\",\"PeriodicalId\":18142,\"journal\":{\"name\":\"Magnetic Resonance in Chemistry\",\"volume\":\"62 3\",\"pages\":\"145-155\"},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2023-11-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mrc.5407\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Magnetic Resonance in Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/mrc.5407\",\"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.5407","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Solid-state 35/37Cl NMR detection of chlorine atoms directly bound to paramagnetic cobalt(II) ions in powder samples
We report high-quality solid-state 35/37Cl NMR spectra for chlorine atoms directly bonded to paramagnetic cobalt(II) ions (high spin S = 3/2) in powered samples of CoCl2, CoCl2·2H2O, CoCl2·6H2O, and CoCl2(terpy) (terpy = 2,2′:6′,2″-terpyridine). Because solid-state 35/37Cl NMR spectra for paramagnetic cobalt(II) compounds often cover an extremely wide spectral range, they were recorded in this work in the form of variable-offset cumulative spectra. Solid-state 35/37Cl NMR measurements were performed at three magnetic fields (11.7, 14.1, and 16.5 T) and analysis of data yielded information about 35/37Cl quadrupole coupling and hyperfine coupling tensors in these paramagnetic cobalt(II) compounds. Experimental 35/37Cl NMR tensors were found to be in reasonable agreement with quantum chemical calculations based on a periodic DFT method implemented in BAND.
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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