(9-anthryl)ethynylferrocenium | 928159-66-4

• 英文名称: (9-anthryl)ethynylferrocenium
• 英文别名: (ferrocenyl)CC(9-anthryl)(+)；FcCC(9-anthryl)(+)
• CAS: 928159-66-4
• 化学式: C₂₆H₁₈Fe
• 分子量: 386.276
• InChiKey: WLPGABJKVBSPLT-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：

  (9-anthryl)ethynylferrocene 以 二氯甲烷 为溶剂， 生成 (9-anthryl)ethynylferrocenium
  参考文献：
  名称：

  Electronic structure and near-IR transitions of FcC2R and FcC4R dyads

  摘要：

  This paper describes the orbital configuration which provides a basis for the understanding of the electronic structure and spectroscopic properties of 17e and 18e FcC(2)R and FcC(4)R dyads, where R is H, 1-naphthyl, 9-anthryl, 3-pyrenyl, perylenyl. DFT calculations show that destabilisation of the ferrocenyl pi orbitals upon binding a C equivalent to CR group to a Cp ring leads to the metal-based a, orbital dropping below the e(1)-a so that the frontier orbital configuration is (e(2)'-a, pi)(2) (e(2)'-b, metal)(2) (e(1)'-a, pi)(2), (a(1), metal)(2). The contribution of the aryl group to the pi e(2)-a and e(1)-a orbitals varies with the annelation of the ring. The LUMO is aryl based. The calculations are consistent with the spectroscopic data for the 18e species. Oxidation to the 17e cations does not change the orbital configuration but the orbital energies are lowered by the positive charge centred on the Fe. A strongly solvatochromic transition in the near-IR, a signature for the 17e cations, is best described as an LMCT transition but the contribution Of C2R and C4R to the donor and acceptor levels depends on the ionization energy of the aryl pi orbital. LMCT energies decrease from FcC(2)R to FcC(4)R dyads. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2006.07.002