[Mo(η3-allyl)(CO)2Br(2,2-dipyridylamine)] | 57811-37-7

• 英文名称: [Mo(η3-allyl)(CO)2Br(2,2-dipyridylamine)]
• 英文别名: MoBr(η3-allyl)(CO)2(2,2'-dipyridylamine)；[Mo(η3-allyl)(CO)2Br(DPA)]
• CAS: 57811-37-7
• 化学式: C₁₅H₁₄BrMoN₃O₂
• 分子量: 444.139
• InChiKey: JPYVNNLADDSQOY-UHFFFAOYSA-M

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

• 作为反应物：
  描述：

  [Mo(η3-allyl)(CO)2Br(2,2-dipyridylamine)] 、 乙腈 、 三氟甲磺酸铊 以 乙腈 为溶剂， 生成 Mo(CH3CN)(η3-allyl)(CO)2(2,2'-dipyridylamine)(CF3SO3)*0.5CH3CN
  参考文献：
  名称：

  Synthesis and properties of new Mo(II) complexes with N-heterocyclic and ferrocenyl ligands

  摘要：

  New Mo(II) complexes with 2,2'-dipyridylamine (L1), [Mo(CH3CN)(eta(3)-C3H5)(CO)(2)(L1)]OTf (C1a) and [{MoBr(eta(3)-C3H5)(CO)(2)(L1)}(2)(4,4'-bipy)](PF6)(2) (C1b), with {[bis(2-pyridyl)amino]carbonyl}ferrocene (L2), [MoBr(eta(3)-C3H5)(CO)(2)(L2)] (C2), and with the new ligand N,N-bis(ferrocenecarbonyl)-2-aminopyridine (L3), [MoBr(eta(3)-C3H5)(CO)(2)(L3)] (C3), were prepared and characterized by FTIR and H-1 and C-13 NMR spectroscopy. C1a, C1b, L3, and C2 were also structurally characterized by single crystal X-ray diffraction. The Mo(II) coordination sphere in all complexes features the facial arrangement of allyl and carbonyl ligands, with the axial isomer present in C1a and C2, and the equatorial in the binuclear C1b. In both C1a and C1b complexes, the L1 ligand is bonded to Mo(II) through the nitrogen atoms and the NH group is involved in hydrogen bonds. The X-ray single crystal structure of C2 shows that L2 is coordinated in a kappa(2)-N,N-bidentate chelating fashion. Complex C3 was characterized as [MoBr(eta(3)-C3H5)(CO)(2)(L3)] with L3 acting as a kappa(2)-N,O-bidentate ligand, based on the spectroscopic data, complemented by DFT calculations.The electrochemical behavior of the monoferrocenyl and diferrocenyl ligands L2 and L3 has been studied together with that of their Mo(II) complexes C2 and C3. As much as possible, the nature of the different redox changes has been confirmed by spectrophotometric measurements. The nature of the frontier orbitals, namely the localization of the HOMO in Mo for both in C2 and C3, was determined by DFT studies. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2010.11.024