(C5Me5)2[(i)PrNC(Me)N(i)Pr]Th | 1254064-40-8

• 英文名称: (C5Me5)2[(i)PrNC(Me)N(i)Pr]Th
• CAS: 1254064-40-8
• 化学式: C₂₈H₄₇N₂Th
• 分子量: 643.733
• InChiKey: VESBVYGAONPVRT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  [Th(pentamethylcyclopentadienyl)2Me((i-Pr)NC(Me)N(i-Pr)-κ2N,N') 、 三苯基硼烷 在 KC₈ 作用下， 以 四氢呋喃 为溶剂， 以86%的产率得到(C5Me5)2[(i)PrNC(Me)N(i)Pr]Th
  参考文献：
  名称：

  Importance of Energy Level Matching for Bonding in Th³⁺-Am³⁺ Actinide Metallocene Amidinates, (C₅Me₅)₂[ⁱPrNC(Me)NⁱPr]An

  摘要：

  The synthesis of a rare trivalent Th3+ complex, (C5Me5)(2)[(PrNC)-Pr-i(Me)(NPr)-Pr-i]Th, initiated a density functional theory analysis on the electronic and molecular structures of trivalent actinide complexes of this type for An = Th, Pa, U, Np, Pu, and Am. While the 6d orbital is found to accommodate the unpaired spin in the Th3+ species, the next member of the series, Pa, is characterized by an f(2) ground state, and later actinides successively fill the 5f shell. In this report, we principally examine the evolution of the bonding as one advances along the actinide row. We find that the early actinides (Pa-Np) are characterized by localized f orbitals and essentially ionic bonding, whereas the f orbitals in the later members of the series (Pu, Am) exhibit significant interaction and spin delocalization into the carbon- and nitrogen-based ligand orbitals. This is perhaps counter-intuitive since the f orbital radius and hence metal-ligand overlap decreases with increasing Z, but this trend is counter-acted by the fact that the actinide contraction also leads to a stabilization of the f orbital manifold that leads to a near degeneracy between the An 5f and cyclopentadienyl pi-orbitals for Pu and Am, causing a significant orbital interaction.

  DOI：

  10.1021/ic1013285