[Nd(η5-C5H4(t)Bu)3(THF)] | 790299-95-5

• 英文名称: [Nd(η5-C5H4(t)Bu)3(THF)]
• CAS: 790299-95-5
• 化学式: C₃₁H₄₇NdO
• 分子量: 579.954
• InChiKey: BULKAUYDIMDUCG-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：
  None
• 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：

  [Nd(η5-C5H4(t)Bu)3(THF)] 以 not given 为溶剂， 生成 tris(tert-butylcyclopentadienyl)neodymium(III)
  参考文献：
  名称：

  Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente LIX. Spektrochemische und nephelauxetische Effekte sowie experimentorientierte MO-Schemata (im f-Bereich) pseudo-trigonal-planarer (substituierter) Tris(η5-cyclopentadienyl)neodym(III)-Komplexe und eines THF-Monoaddukts

  摘要：

  The absorption spectra of pseudo (psi) trigonal planar Nd(eta(5)-C5H4'Bu)(3) (1) and Nd(eta(5)-C5H4SiMe3)(3) (2) as well as psi trigonal pyramidal [Nd(eta(5)-C5H4'Bu)(3)(THF)] (3) have been measured at room and low temperatures. From the spectra obtained, truncated crystal field (CF) splitting patterns of these compounds could be derived, and simulated by fitting the parameters of a phenomeno-logical Hamiltonian. For 60, 57 and 74 assignments, reduced r.m.s. deviations of 24.7, 23.1 and 29.0 cm(-1) were achieved for complexes 1-3, respectively. On the basis of the CF parameters used, the global CF strengths experienced by the Nd3+ central ions of complexes 1-3, as well as the individual CF strengths associated with one [C5H4'Bu](-) or [C5H4SiMe3](-) ligand, respectively, of homoleptic compounds 1 and 2 are estimated. The obtained Slater parameters F-2 and the spin-orbit coupling parameters zeta(4f) allow the insertion of compounds 1-3 into truncated nephelauxetic and relativistic nephelauxetic series. Whereas adduct 3 exhibits a pronouncedly lower global ligand field strength as well as increased F-2 and zeta(4f) values, the compounds 1 and 2 show (within experimental error) nearly identical values. Besides, the experimentally-based non-relativistic and relativistic molecular orbital schemes (in the f range) of complexes 1 and 3 are set up and compared with the as yet available results of quantum chemical model calculations. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2004.06.049
• 作为产物：
  描述：

  四氢呋喃 、 tris(tert-butylcyclopentadienyl)neodymium(III) 以 四氢呋喃 、 2-甲基四氢呋喃 为溶剂， 以99%的产率得到[Nd(η5-C5H4(t)Bu)3(THF)]
  参考文献：
  名称：

  Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente LIX. Spektrochemische und nephelauxetische Effekte sowie experimentorientierte MO-Schemata (im f-Bereich) pseudo-trigonal-planarer (substituierter) Tris(η5-cyclopentadienyl)neodym(III)-Komplexe und eines THF-Monoaddukts

  摘要：

  The absorption spectra of pseudo (psi) trigonal planar Nd(eta(5)-C5H4'Bu)(3) (1) and Nd(eta(5)-C5H4SiMe3)(3) (2) as well as psi trigonal pyramidal [Nd(eta(5)-C5H4'Bu)(3)(THF)] (3) have been measured at room and low temperatures. From the spectra obtained, truncated crystal field (CF) splitting patterns of these compounds could be derived, and simulated by fitting the parameters of a phenomeno-logical Hamiltonian. For 60, 57 and 74 assignments, reduced r.m.s. deviations of 24.7, 23.1 and 29.0 cm(-1) were achieved for complexes 1-3, respectively. On the basis of the CF parameters used, the global CF strengths experienced by the Nd3+ central ions of complexes 1-3, as well as the individual CF strengths associated with one [C5H4'Bu](-) or [C5H4SiMe3](-) ligand, respectively, of homoleptic compounds 1 and 2 are estimated. The obtained Slater parameters F-2 and the spin-orbit coupling parameters zeta(4f) allow the insertion of compounds 1-3 into truncated nephelauxetic and relativistic nephelauxetic series. Whereas adduct 3 exhibits a pronouncedly lower global ligand field strength as well as increased F-2 and zeta(4f) values, the compounds 1 and 2 show (within experimental error) nearly identical values. Besides, the experimentally-based non-relativistic and relativistic molecular orbital schemes (in the f range) of complexes 1 and 3 are set up and compared with the as yet available results of quantum chemical model calculations. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2004.06.049