Computational 19F NMR. 1. General features
Computational 19F NMR. 1. General features
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计算 19F NMR。
DOI：
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发表时间：
2012
影响因子：
1.7
通讯作者：
A. Bagno
中科院分区：
文献类型：
--
作者：
G. Saielli;R. Bini;A. Bagno
用相对论密度泛函方法计算了各种含氟无机和有机分子的~(19)F核磁共振化学位移。在从CLF到FOF的整个范围内，与实验值的一致性是令人满意的，但比起可比的轻核，精确度略低。详细分析了氯氟化铀的~(19)F位移，并对与实验结果较差的现象进行了部分解释。
Fluorine-19 NMR chemical shifts have been calculated for a wide variety of fluorine-containing inorganic and organic molecules by relativistic DFT methods. The agreement with experimental values, spanning the whole range from ClF to FOOF, is satisfactory but somewhat less accurate than for comparable light nuclei. 19F shifts in uranium chlorofluorides have been analyzed in detail, and the poor agreement with experiment is partly rationalized.
影响因子：
15
作者：
Hennig, M;Munzarova, ML;Williamson, JR
通讯作者：
Williamson, JR
影响因子：
15
作者：
Cellitti, Susan E.;Jones, David H.;Geierstanger, Bernhard H.
通讯作者：
Geierstanger, Bernhard H.