Fe(NO)2(1,3-bis(diphenylphosphino)propane) | 104034-24-4

• 英文名称: Fe(NO)2(1,3-bis(diphenylphosphino)propane)
• 英文别名: Fe(NO)₂(DPPPr)；Fe(NO)₂(1,3-bis(diphenylphosphino)propane)
• CAS: 104034-24-4
• 化学式: C₂₇H₂₈FeN₂O₂P₂
• 分子量: 530.326
• InChiKey: LFAJGTOLSITUNO-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：

  1,3-双(二苯基膦)丙烷 以 四氢呋喃 为溶剂， 反应 36.0h， 生成 Fe(NO)2(1,3-bis(diphenylphosphino)propane)
  参考文献：
  名称：

  A combined experimental and theoretical study of dinitrosyl iron complexes containing chelating bis(diphenyl)phosphinoX (X=benzene, propane and ethylene): X-ray crystal structures and properties influenced by the presence or absence of π-bonds in chelating ligands

  摘要：

  Recent discoveries involving the roles of nitric oxide in humans have stimulated intense interest in transition metal nitrosyl complexes. A series of dinitrosyl iron complexes with the formula [(DPPX)Fe(NO)(2)], (DPPX = 1,2-bis(diphenylphosphino)benzene (1), 1,3-bis(diphenylphosphino)propane (2), and cis-1,2-bis(diphenylphosphino)ethylene (3)) has been prepared and characterized through a combination of FT-IR, NMR, UV-Vis, X-ray crystallography, and electrochemical techniques. Infrared spectroscopy showed NO shifts to the region of 1723 and 1674 cm(-1) for complexes 1 and 3, and 1708 and 1660 cm(-1) for 2, indicating that ligand 2 acts as a stronger sigma-donor. The X-ray crystallographic data showed that 1 and 3 possess the rare repulso conformation while 2 has the attracto conformation. CV studies on compounds 1, 2 and 3 display two quasi-reversible oxidations with the E degrees(1/2) values at 0.101 and 0.186 V. 0.121 and 0.184 V. and 0.019 and 0.342 V, respectively. The larger triangle E value for compound 2 compared with that of 1 and 3 is attributed to the lack of n-bonds between the two phosphorus atoms. Theoretical calculations using density functional theory were carried out on the synthesized compounds and model compounds and the results are consistent with the experimental data. The calculated HOMO-LUMO gaps for compounds 1, 2 and 3 are 3.736, 4.060, and 3.669 eV, respectively, which supports the stronger back-donation for compound 2 than that of compounds 1 and 3. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.12.019