(η5-Cp)3Er*MeTHF | 105160-03-0

• 英文名称: (η5-Cp)3Er*MeTHF
• CAS: 105160-03-0
• 化学式: C₂₀H₂₅ErO
• 分子量: 448.678
• InChiKey: LSUPEXYRPCPCTJ-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：

  2-甲基四氢呋喃 、 tri(cyclopentadienyl)erbium 以 neat (no solvent) 为溶剂， 生成 (η5-Cp)3Er*MeTHF
  参考文献：
  名称：

  Electronic structures of organometallic complexes of f elements. LIII. Comparison of the experimental spectroscopic splitting factors of a magnetically diluted tetrahydrofuran adduct derived from tris(η5-cyclopentadienyl)erbium with calculated values based on wavefunctions obtained from a parametric analysis of the absorption spectrum

  摘要：

  The absorption spectrum of (eta(5)-Cp)(3)Er.MeTHF (1) has been measured at room and low temperatures. Fitting the experimental energy levels to those obtained by the diagonalization of the energy matrices obtained from a parametric Hamiltonian resulted in 47 crystal field assignments with an r.m.s. deviation of 27.6 cm(-1). The averaged values of the spectroscopic splitting factors \g(parallel to)\=8.07 and \g(perpendicular to)\=4.41 (extracted from the 2.6 K electron paramagnetic resonance spectrum Of Cp3La0.945Er0.055.THF (2)) could be reproduced in a satisfactory manner with the wavefunction of the CF ground state obtained from these calculations. Also the experimentally determined temperature dependence of mu(eff)(2) of the powdered complex 1 could be simulated by using the calculated wavefunctions and eigenvalues. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)01336-1