trans n-Bu4N[ReF2(C6H4C2N2)4] | 209250-60-2

• 英文名称: trans n-Bu4N[ReF2(C6H4C2N2)4]
• CAS: 209250-60-2
• 化学式: C₁₆H₃₆N*C₃₂H₁₆F₂N₈Re
• 分子量: 979.205
• InChiKey: CMWRPYRLOMKGTJ-UHFFFAOYSA-L

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：

  trans-bis(triphenylphosphine)phthalocyaninato(2-)rhenium(II) 、 tetra-n-butylammoniumfluoride trihydrate 以 二氯甲烷 为溶剂， 生成 trans n-Bu4N[ReF2(C6H4C2N2)4]
  参考文献：
  名称：

  Darstellung und Eigenschaften vontrans-Di(fluoro)phthalocyaninato(2-)-rhenat(III); Kristallstruktur deslinear-Bis(triphenylphosphin)iminium-Doppelsalzesl(PNP)trans[Re(F)2pc2-] · 0,33l(PNP)F · 2 H2O

  摘要：

  trans-Bis(triphenylphosphine)phthalocyanato (2-)rhenium(II) reacts with ((Bu4N)-Bu-n)F . 3H(2)O in acetone on air yielding trans-di(fluoro)phthalocyaninato(2-)rhenate(III), (trans)[Re(F)(2)pc(2-)](-). The complex anion is precipitated as tetra(n-butyl)ammonium ((Bu4N)-Bu-n), or after addition of (PNP)HSO4 as linear-bis(triphenylphosphine)iminium ((l)(PNP)) salt. The latter crystallizes as a double salt of formula (l)(PNP)(trans)[Re(F)(2)pc(2-)]. 0.33(l)(PNP)F . 2H(2)O in the cubic space group I23 (no.197) with the cell parameter a = 21.836(2) Angstrom; V = 10412(2) Angstrom(3); Z = 6. The Re atom is located in the centre of the (N-iso)(4) plane (N-iso: isoindole-N atom) and coordinates axially two fluorine atoms in a mutual trans position. The Re-N and Re-F distance is 2.035(6) and 1.798(7) Angstrom, respectively. According to the short Re-F distance the asymmetric Re-F stretching vibration is observed in the MIR spectrum at 746 cm(-1). Obviously due to a large spin-orbit coupling, the complex salt with an electronic low-spin d(4) ground state of Re-III (S = 1) is diamagnetic. Hence a sharp signal is observed at -126.1 ppm in the (FNMR)-F-19 spectrum. The UV-VIS-NIR spectrum shows the typical pi-pi* transitions at 15000 (B), 29500 (Q) and 36900 cm(-1) (N) and trip-multiplet transitions at 9500/10500 cm(-1) and 13200/14100 cm(-1).

  DOI：

  10.1002/(sici)1521-3749(199805)624:5<897::aid-zaac897>3.0.co;2-s