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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Synthesis and characterization of a family of M2+ complexes supported by a trianionic ONO3- pincer-type ligand: towards the stabilization of high-spin square-planar complexes
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Synthesis and characterization of a family of M2+ complexes supported by a trianionic ONO3- pincer-type ligand: towards the stabilization of high-spin square-planar complexes

机译：三阴离子ONO3-钳型配体支持的M2 +配合物家族的合成与表征：稳定高纺丝方平面配合物

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摘要

High-spin square-planar molecular compounds are rare. In an effort to access this unique combination of geometry and spin state, we report the synthesis of a series of M(II) compounds stabilized by a trianionic pincer-type ligand, highlighting the formation of a high-spin square-planar Co(II) complex. Low-temperature, variable-frequency EPR measurements reveal that the ground electronic state of the Co(II) analogue is a highly anisotropic Kramers doublet (effective g values 7.35, 2.51, 1.48). This doublet can be identified with the lowest doublet of a quartet, S = 3/2 spin state that exhibits a very large ZFS, D >= 50 cm(-1). The observation of an effective g value considerably greater than the largest spin-only value 6, demonstrates that the orbital angular moment is essentially unquenched along one spatial direction. Density Functional Theory (DFT) and time-dependent DFT calculations reveal the electronic configurations of the ground and excited orbital states. A qualitative crystal field description of the g(eff) tensor shows that it originates from the spin-orbit coupling acting on states obtained through the transfer of a beta electron from the doubly occupied xy to the singly-occupied {xz/yz} orbitals.
机译：高旋转方平面分子化合物很少。为了获得这种独特的几何形状和自旋态组合，我们报告了一系列由三阴离子钳型配体稳定的M（II）化合物的合成，强调了高纺丝方平面Co（II）的形成）复杂。低温可变频率EPR测量表明，Co（II）类似物的基态电子态是高度各向异性的Kramers双峰态（有效g值为7.35、2.51、1.48）。可以用四重奏的最低双峰来确定此双峰，S = 3/2自旋态，表现出非常大的ZFS，D> = 50 cm（-1）。有效g值明显大于最大自旋值6的观察结果表明，轨道角矩基本上沿一个空间方向未淬灭。密度泛函理论（DFT）和随时间变化的DFT计算揭示了基态和激发轨道状态的电子结构。 g（eff）张量的定性晶体场描述表明，它来自自旋轨道耦合，该自旋轨道耦合作用于通过将β电子从双占据的xy转移到单占据的{xz / yz}轨道所获得的状态。

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