Characterizing Complexes with F-Li~+-F Lithium Bonds: Structures, Binding Energies, and Spin-Spin Coupling Constants

Janet E. Del Bene; Ibon Alkorta; José Elguero

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Characterizing Complexes with F-Li~+-F Lithium Bonds: Structures, Binding Energies, and Spin-Spin Coupling Constants

机译：具有F-Li〜+ -F锂键的配合物的表征：结构，结合能和自旋-自旋耦合常数

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Ab initio MP2/aug-cc-pVTZ calculations have been performed to determine the structures and binding energies of complexes with F-Li~+-F bonds formed from the fluorine bases LiF, CH_3F, HF, CIF, and FF. There is only a single minimum across the Li~+ transfer coordinate, and in each series, the lithiated homodimer is stabilized by a symmetric F_ _ _ Li~+_ _ _ F bond. Complexes having LiF, CH_3F, and HF as the base have similar structures, with linear F-Li~+-F bonds and a head-to-tail alignment of the F-Li~+ bond dipole with the dipole moment vector of the base. In each series with a given acid, the binding energy decreases as the difference between the lithium ion affinities increases. EOM-CCSD coupling constants ~1J(F-Li), ~(IIi)J(Li-F), and ~(2li)J(F-F) have also been evaluated. In complexes with essentially linear bonds, ~(2li)J(F-F) values are small and positive and increase quadratically as the F-F distance decreases. ~(IIi)J(Li-F) and ~1J(F-Li) also vary systematically with distance. Comparisons are made between structural, energetic, and coupling constant properties of these complexes and corresponding complexes stabilized by F-H~+-F hydrogen bonds.

机译：已经进行了从头开始的MP2 / aug-cc-pVTZ计算，以确定由氟碱基LiF，CH_3F，HF，CIF和FF形成的具有F-Li〜+ -F键的配合物的结构和结合能。 Li +转移坐标上只有一个最小值，并且在每个系列中，锂化的同二聚体通过对称的F_ _ Li〜+ _ _ F键稳定。以LiF，CH_3F和HF为基础的配合物具有相似的结构，具有线性F-Li〜+ -F键以及F-Li〜+键偶极与碱的偶极矩矢量的头尾对齐。在具有给定酸的每个系列中，结合能随着锂离子亲和力之间的差异增加而降低。还评估了EOM-CCSD耦合常数〜1J（F-Li），〜（IIi）J（Li-F）和〜（2li）J（F-F）。在具有基本线性键的配合物中，〜（2li）J（F-F）值较小且为正值，并且随着F-F距离的减小而平方增加。〜（IIi）J（Li-F）和〜1J（F-Li）也随距离而系统地变化。比较了这些配合物和通过F-H〜+ -F氢键稳定的相应配合物的结构，能量和偶联常数。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第29期|共7页
作者
Janet E. Del Bene; Ibon Alkorta; José Elguero;
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binding energies; binding energy decreases; coupling constant properties;

机译：结合能;结合能降低;耦合常数;

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Characterizing Complexes with F-Li~+-F Lithium Bonds: Structures, Binding Energies, and Spin-Spin Coupling Constants

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