[((2,6-i-Pr2C6H3)NC(t-Bu))2CH)Cr(CH2t-Bu)] | 1093076-15-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: [((2,6-i-Pr2C6H3)NC(t-Bu))2CH)Cr(CH2t-Bu)]
• CAS: 1093076-15-3
• 化学式: C₄₀H₆₄CrN₂
• 分子量: 624.958
• InChiKey: YIPUFIZNIDUBKW-KDNCRNAZSA-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：

  Li[((C6H3(CH(CH3)2)2-2,6)NC(t-Bu)CHC(t-Bu)N(C6H3(CH(CH3)2)2-2,6)] 以 四氢呋喃 、 乙醚 为溶剂， 生成 [((2,6-i-Pr2C6H3)NC(t-Bu))2CH)Cr(CH2t-Bu)]
  参考文献：
  名称：

  Understanding and Predicting Distorted T- versus Y-Geometries for Neutral Chromous Complexes Supported by a Sterically Encumbering β-Diketiminate Ligand

  摘要：

  A series of three-coordinate Cr(II) complexes sharing the common molecular fragment "(nacnac)Cr" (nacnac = [ArNC(Bu-t)](2)CH, Ar = 2,6-(Pr2C6H3)-Pr-i) were prepared via salt metathesis with the dimer [(nacnac)Cr(mu-Cl)](2). Single-crystal X-ray diffraction studies revealed that the complexes (nacnac)Cr(L) (L = (CH2BU)-B-t, CH3, CH2CH3, SiH{2,4,6-Me3C6H2}(2), O{2,6-(Pr2C6H3)-Pr-i}, N{CH3}(2)) represent a rare class of mononuclear, neutral chromium complexes with a three-coordinate high-spin chromous metal center. Depending on the nature of the third ligand, L-, these complexes can adopt either distorted T-shaped or Y-shaped coordination geometries, Density functional theory calculations and molecular orbital analyses in combination with a detailed molecular fragment energy decomposition were used to establish an intuitive concept of the key electronic structure patterns that determine the coordination geometry of preference. The frontier orbitals of the (nacnac)Cr(II) fragment direct pi-donating ligands to adopt Y-shaped geometry, whereas ligands that are primarily sigma-donors prefer T-shaped coordination. The relationship between electronics at the metal center and coordination geometry was extended to include the putative neutral three-coordinate high-spin complexes of Sc(II) and Mn(II), which are predicted to both adopt Y-shaped geometry.

  DOI：

  10.1021/ja803798b