(μ-3,6-(5-methyl-pyridyl)-1,2,4,5-tetrazine)(ReCl(CO)3)2 | 1318244-47-1

• 英文名称: (μ-3,6-(5-methyl-pyridyl)-1,2,4,5-tetrazine)(ReCl(CO)3)2
• CAS: 1318244-47-1
• 化学式: C₂₀H₁₂Cl₂N₆O₆Re₂
• 分子量: 875.672
• InChiKey: KOMZRRRNPVWWRD-UHFFFAOYSA-L

计算性质

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

反应信息

• 作为反应物：
  描述：

  bis(pentamethylcyclopentadienyl)iron(II) 、 (μ-3,6-(5-methyl-pyridyl)-1,2,4,5-tetrazine)(ReCl(CO)3)2 以 乙腈 为溶剂， 生成 (decamethylferrocenium)(μ-3,6-(5-methyl-pyridyl)-1,2,4,5-tetrazine)(ReCl(CO)3)2
  参考文献：
  名称：

  Bond elongation in the anion radical of coordinated tetrazine ligands: A crystallographic, spectroscopic and computational study of a reduced {Re(CO)3Cl} complex

  摘要：

  The binuclear complex [(mu-Me(2)BPTZ)(Re(CO)(3)Cl)(2)] (1), where Me(2)BPTZ = 3,6-(5-methyl-pyridyl)-1,2,4,5-tetrazine, can be reduced by addition of bis(eta(5)-pentamethylcyclopentadienyl) iron(II) (decamethylferrocene, Fc*), to obtain a stable radical anion form 1(.). A single-crystal X-ray diffraction study of the radical anion (1(.))(Fc*(+)) was conducted and compared with a computational model of the same compound in the neutral and reduced states. As such, this work presents the first structural analysis of a reduced diimine ligand that is coordinated to {Re(CO)(3)Cl} moieties. Bond-length changes within the tetrazine ring system were consistent with previously reported examples of tetrazine radicals and with calculated structures that show clear elongation of the azo-type N=N bond. Consistently atomic charge calculations indicate that the extra electron in the radical anion resides largely at the tetrazine core. A negligible change in the Re-Cl bond length is observed and computed. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.05.005
• 作为产物：
  描述：

  五羰基氯铼(I) 、 3,6-bis-(5-methyl-2-pyridine)-1,2,4,5-tetrazine 以 二氯甲烷 、 甲苯 为溶剂， 生成 (μ-3,6-(5-methyl-pyridyl)-1,2,4,5-tetrazine)(ReCl(CO)3)2
  参考文献：
  名称：

  Bond elongation in the anion radical of coordinated tetrazine ligands: A crystallographic, spectroscopic and computational study of a reduced {Re(CO)3Cl} complex

  摘要：

  The binuclear complex [(mu-Me(2)BPTZ)(Re(CO)(3)Cl)(2)] (1), where Me(2)BPTZ = 3,6-(5-methyl-pyridyl)-1,2,4,5-tetrazine, can be reduced by addition of bis(eta(5)-pentamethylcyclopentadienyl) iron(II) (decamethylferrocene, Fc*), to obtain a stable radical anion form 1(.). A single-crystal X-ray diffraction study of the radical anion (1(.))(Fc*(+)) was conducted and compared with a computational model of the same compound in the neutral and reduced states. As such, this work presents the first structural analysis of a reduced diimine ligand that is coordinated to {Re(CO)(3)Cl} moieties. Bond-length changes within the tetrazine ring system were consistent with previously reported examples of tetrazine radicals and with calculated structures that show clear elongation of the azo-type N=N bond. Consistently atomic charge calculations indicate that the extra electron in the radical anion resides largely at the tetrazine core. A negligible change in the Re-Cl bond length is observed and computed. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.05.005