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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Building a bridge between coordination compounds and clusters: Bonding analysis of the icosahedral molecules [M(ER)_(12)] (M = Cr, Mo, W; E = Zn, Cd, Hg)
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Building a bridge between coordination compounds and clusters: Bonding analysis of the icosahedral molecules [M(ER)_(12)] (M = Cr, Mo, W; E = Zn, Cd, Hg)

机译：在配位化合物和簇之间架起一座桥梁：二十面体分子的键合分析[M（ER）_（12）]（M = Cr，Mo，W; E = Zn，Cd，Hg）

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摘要

The bonding situation of the icosahedral compounds [M(EH)_(12)] (M = Cr, Mo, W; E = Zn, Cd, Hg), which are model systems for the isolated species [Mo(ZnCp*)_3(ZnMe)_9] possessing the coordination number 12 at the central atom M, have been analyzed with a variety of charge and energy decomposition methods (AIM, EDA-NOCV, WBI, MO). The results give a coherent picture of the electronic structure and the nature of the interatomic interactions. The compounds [M(EH)_(12)] are transition metal complexes that possess 12 M-EH radial bond paths (AIM) that can be described as 6 three-center two-electron bonds (MO). The radial M-EH bonds come from the electron sharing interactions mainly between the singly occupied valence s and d AOs of the central atom M and the singly occupied EH valence orbitals (MO, EDA-NOCV). The orbital interactions provide ～42% of the total attraction, while the electrostatic attraction contributes ～58% to the metal-ligand bonding (EDA-NOCV). There is a weak peripheral E-E bonding in [M(EH) _(12)] that explains the unusually high coordination number (MO). The peripheral bonding leads for some compounds [M(EH)_(12)] to the emergence of E-E bond paths, while in others it does not (AIM). The relative strength of the radial and peripheral bonding in [Al_(13)]~- and [Pt@Pb_(12)]~(2-) is clearly different from the situation in [M(EH)_(12)], which supports the assignments of the former species as cluster compounds or inclusion compounds (MO, WBI). The bonding situation in [WAu_(12)] is similar to that in [M(EH)_(12)].
机译：二十面体化合物[M（EH）_（12）]的键合情况（M = Cr，Mo，W; E = Zn，Cd，Hg），是分离物[Mo（ZnCp *）_ 3的模型系统[ZnMe] _9]在中心原子M上具有12的配位数，已通过多种电荷和能量分解方法（AIM，EDA-NOCV，WBI，MO）进行了分析。结果给出了电子结构和原子间相互作用性质的连贯图片。化合物[M（EH）_（12）]是具有12个M-EH径向键路径（AIM）的过渡金属络合物，可以将其描述为6个三中心两电子键（MO）。径向M-EH键主要来自中心原子M的单价s和d AO与单价的EH价轨道（MO，EDA-NOCV）之间的电子共享相互作用。轨道相互作用提供了〜42％的总引力，而静电引力贡献了〜58％的金属-配体键合（EDA-NOCV）。 [M（EH）_（12）]中的外围E-E键弱，这说明异常高的配位数（MO）。外围键导致某些化合物[M（EH）_（12）]导致E-E键路径的出现，而在另一些化合物中则没有（AIM）。 [Al_（13）]〜-和[Pt @ Pb_（12）]〜（2-）中径向和外围结合的相对强度与[M（EH）_（12）]中的情况明显不同，它支持将前一个物种指定为簇化合物或包含化合物（MO，WBI）。 [WAu_（12）]中的绑定情况与[M（EH）_（12）]中的情况相似。

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