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1. The Use of Fluorinated Hydrocarbons as Reference Standards in 19F NMR Calculation | |||
Yang Miyi,Li Songqing,Gao Haixiang,Zhou Wenfeng | |||
Chemistry 27 December 2012 | |||
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Abstract:A new method to improve the precision of fluorine nuclear magnetic resonance (NMR) calculations of reference standards was studied using different quantum chemistry methods and basis sets on a large number of compounds, which are widely used and possess well-known chemical shifts. After comparing the calculated data and experimental results, we found that perfluoroethane and 4-fluorostyrene are suitable reference standards for fluorine atoms bonded to sp3 and sp-sp2 carbons, respectively. In our final experiments, we used the PBEL/6-311++ (3df, 2pd)//B3LYP/6-31G (d, p) level of theory and the above two compounds as reference standards for the final optimized method. This novel method creates new paradigms for NMR shift calculations and has increased the calculation precision and accuracy. | |||
TO cite this article:Yang Miyi,Li Songqing,Gao Haixiang, et al. The Use of Fluorinated Hydrocarbons as Reference Standards in 19F NMR Calculation[OL].[27 December 2012] http://en.paper.edu.cn/en_releasepaper/content/4508294 |
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