| 849797-40-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• CAS: 849797-40-6
• 化学式: C₇₁H₈₃N₄O₃PZn
• 分子量: 1136.83
• InChiKey: UFXQJNJBLNBCNY-MGINLXMDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  4,4'-(((1,4(1,4)-dibenzenacyclohexaphane-12,43-diylbis(ethene-2,1-diyl))bis(2,5-bis(hexyloxy)-4,1-phenylene))bis(ethene-2,1-diyl))dibenzaldehyde 、 在 potassium tert-butylate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 16.0h， 以43%的产率得到
  参考文献：
  名称：

  Utilization of Sc₃N@C₈₀in long-range charge transfer reactions

  摘要：

  接受电子的 Sc3N@C80 可促进从光激发金属卟啉演化出的长程电荷转移事件，从而产生寿命在 μs 范围内的自由基离子对状态。

  DOI：

  10.1039/c0cc04159a

文献信息

• Electronic Communication through π-Conjugated Wires in Covalently Linked Porphyrin/C₆₀Ensembles
  作者：Gema de la Torre、Francesco Giacalone、José L. Segura、Nazario Martín、Dirk M. Guldi

  DOI：10.1002/chem.200400604

  日期：2005.2.4

  matching between the HOMO levels of C(60) and oPPVs emerged as a key parameter for supporting molecular-wire-like behavior: It favors rapid and efficient electron or hole injection into the oPPV wires. Large electronic coupling values were determined as a result of paraconjugation in the oPPV moieties.

  新型的光敏和电活性三元组，其中不同长度的pi共轭对苯撑亚乙烯基低聚物（oPPV）连接到光激发态电子供体（即四苯基卟啉锌）和电子受体（即C（60）），被设计，合成和测试为电子传输模型系统。详细的理化研究主要集中在长距离电荷分离，电荷重组和动力学上，发现衰减因子β为0.03 +/- 0.005 A（-1）。C（60）和oPPVs的HOMO能级之间的能量匹配成为支持分子线状行为的关键参数：它有利于快速有效地将电子或空穴注入oPPV线中。由于oPPV部分的共轭作用，确定了较大的电子耦合值。
• Topological Effects of a Rigid Chiral Spacer on the Electronic Interactions in Donor–Acceptor Ensembles
  作者：Dirk M. Guldi、Francesco Giacalone、Gema de la Torre、José L. Segura、Nazario Martín

  DOI：10.1002/chem.200500209

  日期：2005.12.9

  (donor-spacer-acceptor), exTTF-BN-C60 (6) and ZnP-BN-C60 (7), in which electron donors (i.e., exTTF or ZnP) are covalently linked to C60 through a chiral binaphthyl bridge (BN), have been prepared in a multistep synthetic procedure starting from a highly soluble enantiomerically pure binaphthyl building block (1). Unlike other oligomeric bridges, with binaphthyl bridges, the conjugation between the donor

  两个三联体（供体-间隔体-受体），exTTF-BN-C60（6）和ZnP-BN-C60（7），其中电子供体（即exTTF或ZnP）通过手性联萘桥与C60共价连接（ BN）已通过多步合成程序从高度可溶对映体纯的双萘基结构单元（1）开始制备。与其他具有二萘基桥的低聚物桥不同，供体和受体单元之间的共轭被破坏，并且几何构象变化得到促进。因此，施主与C60之间的距离和电子相互作用发生了巨大变化。两种供体-间隔体-受体（DsA）系统（即6和7）均显示出与所有三个组成的电活性单元（即供体，BN和C60）相对应的氧化还原过程。但是，在比较三合会6时，观察到明显的差异。其中没有发现明显的exTTF-C60相互作用，而DsA 7的几何形状有利于供体-受体和pi-pi相互作用，从而导致ZnP-C60电子通信。这种穿越空间的相互作用例如反映在氧化还原电势中。通过荧光和瞬态吸收光谱进行的激发态研究也支持贯穿空间而不
• Blending Through-Space and Through-Bond π–π-Coupling in [2,2′]-Paracyclophane-oligophenylenevinylene Molecular Wires
  作者：Mateusz Wielopolski、Agustín Molina-Ontoria、Christina Schubert、Johannes T. Margraf、Evangelos Krokos、Johannes Kirschner、Andreas Gouloumis、Timothy Clark、Dirk M. Guldi、Nazario Martín

  DOI：10.1021/ja401239r

  日期：2013.7.17

  A series of ZnP-pCp-oPPV-C-60 conjugates covalently connected through [2,2']-paracyclophane-oligophenylenevinylene (pCp-oPPV) bridges containing one, two, and three [2,2']-paracyclophanes (pCps) has been prepared in multistep synthetic procedures involving Horner-Wadsworth-Emmons olefination reactions and/or Heck type Pd-catalyzed reactions. Molecular modeling suggests that charge transfer is effectively mediated by the pCp-oPPVs through a predominant hole-transfer mechanism. Photophysical investigation supports molecular modeling and reveals two major trends. On one hand, C-60 excitation of 1, 2, and 3 leads exclusively to charge transfer between pCp and C-60 to afford a ZnP-(pCp-oPPV)(circle+)-C-60(circle-) radical ion pair state without giving rise to a subsequent charge shift to yield the ZnP circle+-pCp-oPPV-C-60(circle-) radical ion pair state. On the other hand, ZnP excitation of 1, 2, and 3 results in a rather slow charge transfer between ZnP and C-60, after which the ZnP circle+-pCp-oPPV-C-60(circle-) radical ion pair state evolves. In temperature-dependent ZnP fluorescence experiments, which were performed in the temperature range from 273 to 338 K, two domains are discernible: low and high temperature behaviors. In the low temperature range (i.e., below 30 degrees C) the rate constants do not change, suggesting that a superexchange mechanism is the modus operandi. In the high temperature range (i.e., >30 degrees C) the rate constants increase. Moreover, we find rather strong distance dependence for 1 and 2 and weak distance dependence for 2 and 3. A damping factor of 0.145 angstrom(-1) is derived for the former pair and 0.012 angstrom(-1) for the latter.
• [2,2′]Paracyclophane-Based <i>π</i>-Conjugated Molecular Wires Reveal Molecular-Junction Behavior
  作者：Agustín Molina-Ontoria、Mateusz Wielopolski、Julian Gebhardt、Andreas Gouloumis、Timothy Clark、Dirk M. Guldi、Nazario Martín

  DOI：10.1021/ja109745a

  日期：2011.3.2

  The electronic coupling as well as the attenuation factor (beta), which depends primarily on the nature of the molecular bridge and is used as a benchmark to test the molecular wire behavior, have been determined in a systematic study carried out on a series of ZnP/C(60) conjugates connected through a [2,2`]paracyclophane-oligophenylenevinylene (pCp-oPPV). The convergent synthesis involves a series of Horner-Emmons olefination reactions or double palladium-catalized Heck-type reactions. ZnP-pCp-C(60) conjugates were finally obtained by the 1,3-dipolar cycloaddition reaction of the in situ-generated azomethyne ylide containing the ZnP-pCp moiety to the [60]fullerene using Prato conditions. Experimental (UV-vis, fluorescence, transient absorption spectroscopy, and solution electrochemistry) and theoretical studies revealed that the pCps act as molecular junctions. If hole transfer is assumed to be the dominant charge transfer (CT) mechanism, CT is facilitated in one direction (from C(60) to ZnP via pCp) but disfavored in the other direction (from ZnP to C(60) via pCp).