[Re(dmb)(CO)₃(acetonitrile)]⁺ | 99666-74-7

• 英文名称: [Re(dmb)(CO)₃(acetonitrile)]⁺
• 英文别名: [Re(dmb)(CO)₃(CH₃CN)]⁺；[Re(CO)3(4,4'-dimethyl-2,2'-bipyridine)(CH3CN)](1+)
• CAS: 99666-74-7
• 化学式: C₁₇H₁₅N₃O₃Re
• 分子量: 495.531
• InChiKey: CWKLJDJMYGWVGN-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：

  [Re(CO)3(4,4'-dimethyl-2,2'-bipyridine)Cl](1+) 、 乙腈 以 乙腈 为溶剂， 生成 [Re(dmb)(CO)₃(acetonitrile)]⁺
  参考文献：
  名称：

  Cosnier, S.; Deronzier, A.; Moutet, J.-C., New Journal of Chemistry, 1990, vol. 14, p. 831 - 840

  摘要：

  DOI：

文献信息

• Photoinduced linkage isomerization in new rhenium(I) tricarbonyl complexes coordinated to N-nitrite and O-nitrite
  作者：Sofía E. Domínguez、Pablo Alborés、Florencia Fagalde

  DOI：10.1016/j.poly.2013.10.002

  日期：2014.1

  The ambidentate nitrite ion, NO2-, is a biologically relevant species that can be coordinated to transition metals via the nitrogen or oxygen atom. Most of its physiological effects involve metalloproteins so it is important to understand the factors that control the predominance of one or another isomer. In this work, we present the syntheses and characterization by spectroscopy, electrochemistry and DFT calculations of new rhenium(l) tricarbonyl complexes with different polypyridyl ligands in the coordination sphere and with the nitrite ion coordinated through either its N- or O-atom. For two of them we have determined their crystal structures by X-ray diffraction and we have found that in the solid when the ancilliary ligand is bpy the N-binding mode is the most stable, while dmb is the ligand, the -CH3 substituents imposed the C-H (methyl group)center dot center dot center dot O-NO (nitrito) interactions favoring the O-binding mode. However, at room temperature in CH2Cl2 the nitro isomer is the most stable for both complexes in agreement with DFT calculations. Both complexes exhibit photoinduced linkage isomerism which could be of interesting in the design of new materials. Although nitro complexes are precursors of nitrosyl compounds, in this work the synthesis of the nitrosyl complexes as solid could not be possible because there is higher pi-backbonding from Re(l) to the carbonyl groups, or to the polypyridil ligands instead of to the NO group, which is pi-acceptor, in consequence the nitrosyl complexes are unstable and decompose immediately to the solvate complexes. (C) 2013 Elsevier Ltd. All rights reserved.