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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Electronic structure and molecular properties of paramagnetic hexanuclear Tantalum [Ta _6X _(12)Y _6] ~(3-) (X and y = F, Cl, Br, I) cluster compounds
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Electronic structure and molecular properties of paramagnetic hexanuclear Tantalum [Ta _6X _(12)Y _6] ~(3-) (X and y = F, Cl, Br, I) cluster compounds

机译：顺磁性六核钽[Ta _6X _（12）Y _6]〜（3-）（X和y = F，Cl，Br，I）簇化合物的电子结构和分子性质

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摘要

Relativistic density functional calculations were carried out on several Tantalum cluster of the general formula [Ta _6X _(12)Y _6] ~(3-), with the aim to characterize and analyze their molecular structure and electronic properties, in order to gain more insights into their stability and reactivity. Herein are reported the geometrical parameters, electronic structures, excitation energies and magnetic properties, of a series of clusters that have been and have not been yet synthesized. The calculated Δg tensor shows that as the halide capping ligand become heavier the Δg tensor values increases due to spin-orbit effects. Through the use of the reactivity indexes it is shown that when the axial ligand is iodine it becomes the most reactive and labile ligand. The TD-DFT calculations on the complete [Ta _6X _(12)Y _6] ~(3-) cluster family show good agreement with the available experimental data.
机译：对通式[Ta _6X _（12）Y _6]〜（3-）的几个钽簇进行了相对论密度泛函计算，目的是表征和分析它们的分子结构和电子性质，从而获得更多的洞察其稳定性和反应性。本文报道了已经合成和尚未合成的一系列簇的几何参数，电子结构，激发能和磁性能。计算得出的Δg张量表明，随着卤化物封端配体的加重，由于自旋轨道效应，Δg张量值增加。通过使用反应性指数，表明当轴向配体为碘时，它成为最具反应性和不稳定的配体。在完整的[Ta _6X _（12）Y _6]〜（3-）簇族上的TD-DFT计算与可用的实验数据吻合良好。

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