trans-MoW(2,4,6-triisopropylbenzoato)2((2,2':5',2''-terthiophene)-5-carboxylato)2 | 1187225-11-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: trans-MoW(2,4,6-triisopropylbenzoato)2((2,2':5',2''-terthiophene)-5-carboxylato)2
• 英文别名: trans-MoW(TiPB)2(TTh)2
• CAS: 1187225-11-1
• 化学式: C₅₈H₆₀MoO₈S₆W
• 分子量: 1357.3
• InChiKey: PQBQOGYSJPSBEG-UHFFFAOYSA-J

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：

  MoW(2,4,6-triisopropylbenzoate)4 、 5-(5-噻吩-2-基噻吩-2-基)噻吩-2-羧酸 以 甲苯 为溶剂， 以82%的产率得到trans-MoW(2,4,6-triisopropylbenzoato)2((2,2':5',2''-terthiophene)-5-carboxylato)2
  参考文献：
  名称：

  Sexithiophenes Mediated by MM Quadruple Bonds: MM = Mo₂, MoW, and W₂

  摘要：

  The reactions between MM(TiPB)(4), where TiPB = 2,4,6-triisopropylbenzoate and MM = MoW and W-2, and the (2,2':5',2 ''-terthiophene)-5-carboxylic acid, TThH (2 equiv) leads to the formation of new compounds trans-MM(TiPB)(2)(TTh)(2), II and III, respectively, as well as to the previously reported compound I, when MM = Mo-2. The compounds have been characterized by elemental analysis, H-1 NMR spectroscopy, electronic absorption, and emission spectroscopies together with cyclic voltammetry and differential pulse voltammetry. Calculations on the model compounds I', II', and III', where formate ligands substitute for TiPB, have been carried out employing density functional theory (OFT) and time-dependent OFT. These complexes display intense (MLCT)-M-1 absorptions (MM delta to thienyl carboxylate) and have oxidations and reductions that are metal (MM delta) and thienyl ligand based, respectively. All compounds show emission in the near-IR region. At low temperature the NIR emission from I and II shows clear evidence of vibronic features due to upsilon(MM) similar to 350-390 cm(-1), and all compounds show evidence of a vibronic feature due to upsilon(CO2) similar to 1200 cm(-1.) Transient absorption spectroscopy reveals relatively short-lived S-1, states,tau similar to 10 ps, and longer lived T-1 states: tau similar to 72 mu s for I, similar to 160 ns for II, and similar to 90 ns for III. The chemistry described here reveals the remarkable influence of MM delta to TTh pi electronic coupling on the optoelectronic properties of the thienyl chains.

  DOI：

  10.1021/ic901303a