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Calculational Study of Fluoroammonium and Related Cations and Dications

机译：氟铵及其相关阳离子和阳离子的计算研究

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摘要

Structures as well as 15N and 19F NMR chemical shifts of a series of fluoroammonium ions were studied by ab initio/GIAO-SCF, GIAO-MP2 and GIAO-CCSD(T) methods. Calculated 15N and 19F NMR chemical shifts correlate well with the experimental data. The relative stabilities as well as the charge of the central nitrogen atom of fluoro-substituted tetrahedral ammoni um ions were found to increase linearly with the increasing number of fluorine substituents due to their strong electron-withdrawing inductive effect. Similarly the magnitude of 15N NMR chemical shifts also increase linearly with the increasing number of fluorine substituents in accord with the strong deshielding effect of fluorine. Structures as well as 15N and 19F NMR chemical shifts of yet experimentally unknown fluoroammonium dications were also computed.
机译：通过从头算/ GIAO-SCF，GIAO-MP2和GIAO-CCSD（T）方法研究了一系列氟铵离子的结构以及15N和19F NMR化学位移。计算得出的15N和19F NMR化学位移与实验数据很好地相关。发现氟取代的四面体铵离子的相对稳定性以及中心氮原子的电荷随着氟取代基数量的增加而线性增加，这是由于它们具有强的吸电子诱导作用。类似地，15 N NMR化学位移的幅度也随着氟取代基数量的增加而线性增加，这与氟的强屏蔽作用一致。还计算了实验上未知的氟铵离子的结构以及15N和19F NMR化学位移。

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