[(η5-1,2,4-(Me3C)3C5H2)2U=N(p-C6H4OCH3)] | 865888-33-1

• 英文名称: [(η5-1,2,4-(Me3C)3C5H2)2U=N(p-C6H4OCH3)]
• 英文别名: [η5-1,2,4-(CMe3)3C5H2]2UN(4-(MeO)C6H4)
• CAS: 865888-33-1
• 化学式: C₄₁H₆₅NOU
• 分子量: 826.002
• InChiKey: XZOWMADGWVMSRK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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

• 作为反应物：
  描述：

  二苯甲酮 、 [(η5-1,2,4-(Me3C)3C5H2)2U=N(p-C6H4OCH3)] 以 氘代苯 为溶剂， 生成 bis(1,2,4-tri-tert-butylcyclopentadienyl)uranium oxide
  参考文献：
  名称：

  Single but Stronger UO, Double but Weaker UNMe Bonds:  The Tale Told by Cp₂UO and Cp₂UNR

  摘要：

  The free energies of reaction and the activation energies are calculated, with DFT (B3PW91) and small RECP (relativistic core potential) for uranium, for the reaction Of CP2UNMe and CP2UO with MeC cMe and H3Si-Cl that yields the corresponding addition products. CAS(2,7) and DFT calculations on CP2UO and CP2UNMe give similar results, which validates the use of DFT calculations in these cases. The calculated results mirror the experimental reaction of [1,2,4-(CMe3)(3)C-5 H-2](2)UNMe with dimethylacetylene and [1,2,4-(CMe3)(3)C5H2](2)UO with Me3SiCl. The net reactions are controlled by the change in free energy between the products and reactants, not by the activation energies, and therefore by the nature of the UO and UNMe bonds in the initial and final states. A NBO analysis indicates that the U-O interaction in CP2UO is composed of a single U-O sigma bond with three lone pairs of electrons localized on oxygen, leading to a polarized U-O fragment. In contrast, the U-NMe interaction in CP2UNMe is composed of a sigma and pi component and a lone pair of electrons localized on the nitrogen, resulting in a less polarized UNMe fragment, in accord with the lower electronegativity of NMe relative to O. The strongly polarized U(+)-O(-) bond is calculated to be about 70 kcal mol(-1) stronger than the less polarized U = NMe bond.

  DOI：

  10.1021/om700628e
• 作为产物：
  描述：

  [(η5-1,2,4-(Me3C)3C5H2)2UMe2] 、 甲氧苯胺 以 甲苯 为溶剂， 以75%的产率得到[(η5-1,2,4-(Me3C)3C5H2)2U=N(p-C6H4OCH3)]
  参考文献：
  名称：

  制备和无碱基的双反应的（1,2,4-三-叔-butylcyclopentadienyl）铀Methylimide，CP” 2 UNMe，和相关化合物

  摘要：

  铀金属茂[ η 5 -1,3-（ME 3 E）2 ç 5 ħ 3 ] 2 UME 2（E = C，Si）的与NH反应3，得到二聚物{[ η 5 -1,3-（箱3 E）2 ç 5 ħ 3 ] 2 U】2（μ -NH）2（E = C（1），硅（2）），但与p -甲苯胺，得到单体二酰胺[ η 5 -1,3- -（我3 E）2C 5 H 3 ] 2 U（NH- p-甲苯基）2（E = C（3），Si（4））。二酰胺[ η 5 -1,3-（ME 3 E）2 ç 5 ħ 3 ] 2 U（NH- p -甲苯基）2（E = C（3），硅（4））不排除p -甲苯胺但在真空中于140°C升华完好无损。铀金属茂[ η 5 -1,2,4-（ME 3 C）3 c ^ 5 ħ 2] 2 UME 2种发生反应与RNH 2，得到[ η 5 -1,2,4-（ME 3 C）3 c ^ 5 ħ 2 ] 2 U（NHR）2（R =我（8），物理信道2（9）

  DOI：

  10.1021/om050427k