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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Lithium-pyrazole-3,4,5-tricarbonitrile: Ion Pairing and Lithium Ion Affinity Studies
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Lithium-pyrazole-3,4,5-tricarbonitrile: Ion Pairing and Lithium Ion Affinity Studies

机译：吡唑-3,4,5-三甲腈：离子对和锂离子亲和力研究

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摘要

Negative charge stabilized by ring delocalization on five-membered rings is a practical and theoretically interesting alternative to conventional fluorine-based anions. Coordination of the lithium cation to the pyrazole-3,4,5-tricarbonitrile (PATC) anion was studied using vibrational spectroscopy (Raman and IR) and ab initio SCF-MO Hartree-Fock (HF) calculations. Four 1:1 ion pair geometries were found, one being energetically more stable. By comparing theoretical spectra with both IR and Raman spectra of salt solutions, it was found that the lithium ion favors bidentate coordination to the ring nitrogen atoms, as suggested by the binding energies. Finally, comparisons were made with previously calculated coordination strengths for other similar lithium anion 1:1 systems.
机译：通过五元环上的环离域稳定的负电荷是常规氟基阴离子的一种实用且在理论上令人关注的替代方法。使用振动光谱（拉曼光谱和红外光谱）和从头算SCF-MO Hartree-Fock（HF）计算研究了锂阳离子与吡唑-3,4,5-三碳腈（PATC）阴离子的配位。发现了四个1：1离子对几何，其中一个在能量上更稳定。通过将盐溶液的理论光谱与红外光谱和拉曼光谱进行比较，发现结合能表明锂离子有利于与环氮原子的双齿配位。最后，将其与先前计算的其他类似锂阴离子1：1系统的配位强度进行比较。

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