fac-[Re(CO)3(1,10-phenanthroline)(MeCN)](BF4) | 1158853-30-5

• 英文名称: fac-[Re(CO)3(1,10-phenanthroline)(MeCN)](BF4)
• 英文别名: [Re(CO)3(1,10-phenanthroline)(NCCH3)](BF4)
• CAS: 1158853-30-5；1286742-50-4
• 化学式: BF₄*C₁₇H₁₁N₃O₃Re
• 分子量: 578.304
• InChiKey: MHUCMAKFTXCRBI-UHFFFAOYSA-N

计算性质

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

反应信息

• 作为反应物：
  描述：

  fac-[Re(CO)3(1,10-phenanthroline)(MeCN)](BF4) 、 1,5-bis(3-picolylamino)anthracene-9,10-dione 以 氯仿 为溶剂， 以59%的产率得到fac-([Re(CO)3(1,10-phenanthroline)]2(1,5-bis(3-picolylamino)anthracene-9,10-dione))(BF4)2
  参考文献：
  名称：

  用3-picolyl单元功能化的氨基蒽醌发色团：结构，发光，DFT及其与阳离子Re（i）二亚胺配合物的配位化学†

  摘要：

  基于3-picolyl官能化的四个新配体的合成 氨基蒽醌（AQ）发色团通过一锅还原胺化程序进行描述，给出所需的配体L1-L4（L1，1-（3-吡啶甲基氨基）蒽-9,10-二酮; L2，1-羟基-4-（3-吡啶甲基氨基）蒽-9,10-二酮; L3，1,4-双（3-吡啶甲基氨基）蒽-9,10-二酮; L4，1,5-双（3-吡啶甲基氨基）蒽-9,10-二酮）。通过1 H和13 C { 1 H} NMR在溶液中表征每种配体，其中三个实例给出了单晶X射线衍射数据。该结构证实了所提出的配方，并且还揭示了在醌和仲胺单元之间存在分子内H键。使用组合的实验/理论方法研究了配体的电子特性，结果表明，在每种情况下，可见光区域的吸收均构成了源自N的显着电荷转移（CT）特性。-（胺）-醌过渡，并且对溶剂敏感。密度泛函理论（DFT）的计算还表明，在AQ核心处氨基取代的位置会通过调制HOMO而不是LUMO能量来影响最低能量特征的波长。通过与fac-

  DOI：

  10.1039/c0dt01383h
• 作为产物：
  描述：

  1,10-菲罗啉 以 甲苯 为溶剂， 反应 32.0h， 生成 fac-[Re(CO)3(1,10-phenanthroline)(MeCN)](BF4)
  参考文献：
  名称：

  Experimental and theoretical characterisation of phosphorescence from rhenium polypyridyl tricarbonyl complexes

  摘要：

  Synthetic, spectroscopic and theoretical methods are used to probe the photophysics of five rhenium polypyridyl tricarbonyl complexes, which exhibit strong phosphorescence behaviour. Particular focus is placed on the effect of polypyridyl ligand structure on absorption and emission properties, for instance by extending conjugation or by addition of electron donating groups. Experimental methods are performed in a consistent and controlled manner, thereby giving data that is ideally suited for comparison with theory. Modifications in ligand structure give rise to large changes in absorption energies, but rather smaller differences in emission. Density functional theory (DFT) and its time-dependent formulation (TD-DFT) perform rather better in predicting emission than absorption. The effect of environment on photo-physical properties was probed theoretically by protonating nitrogen(s) of dipyrido[3,2-a:2',3'-c]phenazine (dppz). This has a large effect on calculated spectra and leads to more complex patterns of absorption and emission that require spin-orbit coupling to be included in DEL calculations for full explanation. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.09.033

文献信息

• Energy Migration Processes in Re(I) MLCT Complexes Featuring a Chromophoric Ancillary Ligand
  作者：Kaylee A. Wells、James E. Yarnell、Jonathan R. Palmer、Tia S. Lee、Christopher M. Papa、Felix N. Castellano

  DOI：10.1021/acs.inorgchem.0c00644

  日期：2020.6.15

  ultrafast and supra-nanosecond photophysical properties of a series of five Re(I) bichromophores exhibiting metal to ligand charge transfer (MLCT) excited states based on the general formula fac-[Re(N∧N)(CO)3(PNI-py)]PF6, where PNI-py is 4-piperidinyl-1,8-naphthalimidepyridine and N∧N is a diimine ligand (Re1–5), along with their corresponding model chromophores where 4-ethylpyridine was substituted for PNI-py

  我们介绍了基于通式fac- [Re]的五个展现金属到配体电荷转移（MLCT）激发态的Re（I）双色团系列的合成，结构表征，电子结构计算以及超快和超纳秒光物理性质。（N ∧ N）（CO）3（PNI-PY）] PF 6，在那里PNI-PY是4-哌啶基-1,8- naphthalimidepyridine和N ∧ N是二亚胺配体（部Re1 - 5）中，用其相应的沿其中4-乙基吡啶代替PNI-PY（模型生色团MOD1 - 5）。使用的二亚胺配体包括1,10-菲咯啉（phen，1），2,9-二甲基-4,7-二苯基-1,10-菲咯啉（bcp，2），4,4'-二叔丁基-2,2'-联吡啶（dtbb，3），4， 4′-二乙酯-2，2′-联吡啶（deeb，4）和2，2′-联喹啉（biq，5）。在这些金属有机双发色团中，由于3的变化，二亚胺配体的结构修饰导致观察到的两个发色团之间的能量转移效率发生了实质性变化。
• Syntheses, structural studies and spectroscopic characterisation of pyridyl–phthalimide complexes of fac-(CO)3ReI-diimines
  作者：Flora L. Thorp-Greenwood、Michael P. Coogan、Andrew J. Hallett、Rebecca H. Laye、Simon J.A. Pope

  DOI：10.1016/j.jorganchem.2008.12.048

  日期：2009.4

  The mono-dentate ligands, 3-aminomethyl-N-phthalimido-pyridine (L-1) and 3-amino-N-phthalimidopyridine (L-2), were synthesised using a solvent-free melt method. These ligands were then used to access three pairs of functionalised luminescent Re-I complexes of the generic type fac-Re(CO)(3)(diimine)(L-n)}(BF4) [where diimine = 4,4'-dimethyl-2,2'-bipyridine (dmb); 2,2'-bipyridine (bpy); 1,10-phenanthroline (phen)]. X-ray crystallography has been used to structurally characterise five of the complexes showing that in the cases of the L-1 species the phthalimide unit is adjacent to and co-planar with the coordinated diimine ligand. Solution state UV-Vis absorption, electrochemistry and IR studies confirm that the proposed formulations and coordination modes exist in solution. The photophysical studies show that the visible emission from each of the six complexes is (MLCT)-M-3 at room temperature. Within each pair of complexes the precise energy of the emission was subtly dependent upon the axial ligand, L-n with luminescence lifetimes in the range 121-288 ns. (C) 2009 Elsevier B.V. All rights reserved.