{"title":"计算13C核磁共振化学位移的计算协议","authors":"Leonid B. Krivdin","doi":"10.1016/j.pnmrs.2019.05.004","DOIUrl":null,"url":null,"abstract":"<div><p>The most recent results dealing with the computation of <sup>13</sup>C NMR chemical shifts in chemistry (small molecules, saturated, unsaturated and aromatic compounds, heterocycles, functional derivatives, coordination complexes, carbocations, and natural products) are reviewed, paying special attention to theoretical background and accuracy, the latter involving solvent effects, vibrational corrections, and relativistic effects.</p></div>","PeriodicalId":20740,"journal":{"name":"Progress in Nuclear Magnetic Resonance Spectroscopy","volume":"112 ","pages":"Pages 103-156"},"PeriodicalIF":7.3000,"publicationDate":"2019-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.pnmrs.2019.05.004","citationCount":"50","resultStr":"{\"title\":\"Computational protocols for calculating 13C NMR chemical shifts\",\"authors\":\"Leonid B. Krivdin\",\"doi\":\"10.1016/j.pnmrs.2019.05.004\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The most recent results dealing with the computation of <sup>13</sup>C NMR chemical shifts in chemistry (small molecules, saturated, unsaturated and aromatic compounds, heterocycles, functional derivatives, coordination complexes, carbocations, and natural products) are reviewed, paying special attention to theoretical background and accuracy, the latter involving solvent effects, vibrational corrections, and relativistic effects.</p></div>\",\"PeriodicalId\":20740,\"journal\":{\"name\":\"Progress in Nuclear Magnetic Resonance Spectroscopy\",\"volume\":\"112 \",\"pages\":\"Pages 103-156\"},\"PeriodicalIF\":7.3000,\"publicationDate\":\"2019-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.pnmrs.2019.05.004\",\"citationCount\":\"50\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Progress in Nuclear Magnetic Resonance Spectroscopy\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0079656519300020\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Progress in Nuclear Magnetic Resonance Spectroscopy","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0079656519300020","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Computational protocols for calculating 13C NMR chemical shifts
The most recent results dealing with the computation of 13C NMR chemical shifts in chemistry (small molecules, saturated, unsaturated and aromatic compounds, heterocycles, functional derivatives, coordination complexes, carbocations, and natural products) are reviewed, paying special attention to theoretical background and accuracy, the latter involving solvent effects, vibrational corrections, and relativistic effects.
期刊介绍：
Progress in Nuclear Magnetic Resonance Spectroscopy publishes review papers describing research related to the theory and application of NMR spectroscopy. This technique is widely applied in chemistry, physics, biochemistry and materials science, and also in many areas of biology and medicine. The journal publishes review articles covering applications in all of these and in related subjects, as well as in-depth treatments of the fundamental theory of and instrumental developments in NMR spectroscopy.
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