{"title":"氢键强度测定的1H和19F核磁共振化学位移:实验值和计算值之间的相关性","authors":"Claudio Dalvit , Marina Veronesi , Anna Vulpetti","doi":"10.1016/j.jmro.2022.100070","DOIUrl":null,"url":null,"abstract":"<div><p><sup>1</sup>H and <sup>19</sup>F NMR methods based on chemical shift measurements of different hydrogen bond donors used for quantifying hydrogen bond strength were analyzed and compared. The extracted values from these different methods are shown to be highly correlated with each other and with several experimental and <em>ab initio</em> computed quantities characterizing hydrogen bond formation. The titration method based on <sup>19</sup>F NMR spectroscopy was performed for detecting and quantifying the formation of very weak hydrogen bond complexes such as those involving fluorine atoms as hydrogen bond acceptors. This approach represents a powerful and reliable method for studying and characterizing these complexes that, although weak, are very relevant.</p></div>","PeriodicalId":365,"journal":{"name":"Journal of Magnetic Resonance Open","volume":"12 ","pages":"Article 100070"},"PeriodicalIF":2.6240,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"1H and 19F NMR chemical shifts for hydrogen bond strength determination: Correlations between experimental and computed values\",\"authors\":\"Claudio Dalvit , Marina Veronesi , Anna Vulpetti\",\"doi\":\"10.1016/j.jmro.2022.100070\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p><sup>1</sup>H and <sup>19</sup>F NMR methods based on chemical shift measurements of different hydrogen bond donors used for quantifying hydrogen bond strength were analyzed and compared. The extracted values from these different methods are shown to be highly correlated with each other and with several experimental and <em>ab initio</em> computed quantities characterizing hydrogen bond formation. The titration method based on <sup>19</sup>F NMR spectroscopy was performed for detecting and quantifying the formation of very weak hydrogen bond complexes such as those involving fluorine atoms as hydrogen bond acceptors. This approach represents a powerful and reliable method for studying and characterizing these complexes that, although weak, are very relevant.</p></div>\",\"PeriodicalId\":365,\"journal\":{\"name\":\"Journal of Magnetic Resonance Open\",\"volume\":\"12 \",\"pages\":\"Article 100070\"},\"PeriodicalIF\":2.6240,\"publicationDate\":\"2022-12-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Magnetic Resonance Open\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2666441022000401\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Magnetic Resonance Open","FirstCategoryId":"1","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2666441022000401","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
1H and 19F NMR chemical shifts for hydrogen bond strength determination: Correlations between experimental and computed values
1H and 19F NMR methods based on chemical shift measurements of different hydrogen bond donors used for quantifying hydrogen bond strength were analyzed and compared. The extracted values from these different methods are shown to be highly correlated with each other and with several experimental and ab initio computed quantities characterizing hydrogen bond formation. The titration method based on 19F NMR spectroscopy was performed for detecting and quantifying the formation of very weak hydrogen bond complexes such as those involving fluorine atoms as hydrogen bond acceptors. This approach represents a powerful and reliable method for studying and characterizing these complexes that, although weak, are very relevant.