diaquabis(1-(2-thienyl)-4,4,4-trifluoro-1,3-butanedionato)cobalt(II) | 15740-80-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: diaquabis(1-(2-thienyl)-4,4,4-trifluoro-1,3-butanedionato)cobalt(II)
• 英文别名: diaquabis(4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato)cobalt(II)；[Co(4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione(-H))2(H2O)2]；[Co(thtfc)2(H2O)2]
• CAS: 15740-80-4；32040-17-8
• 化学式: C₁₆H₁₂CoF₆O₆S₂
• 分子量: 537.383
• InChiKey: VNYBMCUZBMOTJY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
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• 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：

  4-三氟甲基吡啶 、 diaquabis(1-(2-thienyl)-4,4,4-trifluoro-1,3-butanedionato)cobalt(II) 以 乙醇 为溶剂， 生成 bis(4-trifluoromethylpyridine)bis(4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato)cobalt(II)
  参考文献：
  名称：

  立体异构的三-和双-双齿八面体钴（II）配合物的异构化机理：X射线结构和可变温度和压力NMR动力学研究

  摘要：

  通过在二氯甲烷溶液中以可变的温度和压力1 H和19 F NMR光谱研究了五种不稳定的八面体Co（II）化合物的异构化动力学。两种三螯合物的X射线晶体结构[Co（HFA）2 bpic]（1）和[Co（TTFA）2 bpy]（2）显示出4个氧和2个氮供体的扭曲八面体排列原子，双齿配体的咬合角小于90°。另一方面，在三个双螯合物中，反式（N）-[Co（HFA）2（CH 3 py）2 ]（3），顺式（N）-顺式（CF 3）-反式（S）-[Co（TTFA）2（CH 3 py）2 ]（4）和反式（N）-反式（CF 3）-[Co（TTFA）2（CF 3 py）2 ]（5），用两个单齿Rpy配体取代双齿氮供体配体，产生具有供体原子几乎规则的八面体排列的弛豫结构（HFA = 1,1,1,5,5,5,5-六氟-2,4-戊二酮）阴离子; TTFA = 4,4,4-三氟-1-（2-噻吩基）-1,3-丁二阴离子阴离子;

  DOI：

  10.1021/ic902494j
• 作为产物：
  描述：

  2-噻吩甲酰三氟丙酮 、 cobalt(II) chloride 在 urea 作用下， 以 甲醇 、 水 为溶剂， 生成 diaquabis(1-(2-thienyl)-4,4,4-trifluoro-1,3-butanedionato)cobalt(II)
  参考文献：
  名称：

  Sulfide-bridged aggregates from the metalloligand [Pt2(μ-S)2(PPh3)4] and β-diketonate complexes of cobalt(II) and zinc(II)

  摘要：

  Reaction of [Pt-2(mu-S)(2)(PPh3)(4)] with a range of zinc(II) and cobalt(II) complexes ML2, where L is a beta-diketonate ligand CH3COCHCOCH3, PhCOCHCOPh, CF3COCHCOTh (Th = 2-thienyl)] permits the synthesis of adducts [Pt-2(mu-S)(2)(PPh3)(4)M(diketonate)](+), isolated as their BPh4- salts in moderate yields. The cobalt and zinc acetylacetonate complexes were characterised by single-crystal X-ray diffraction studies, which reveal isomorphous structures, with tetrahedral heterometal centres. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2005.06.082

文献信息

• Configurational preferences of two 1,2-diamine adducts of bis(1-(2-thienyl)-4,4,4-trifluoro-1,3-butanedionato)cobalt(II)
  作者：Leandros C. Tzavellas、Chris Tsiamis、Constantin A. Kavounis、Christine J. Cardin

  DOI：10.1016/s0020-1693(97)05503-5

  日期：1997.9

  The preparation, the IR and ligand field spectra and the structures of the mixed-ligand addition compounds [(N,N-dimethyl-1,2-diamino-ethane)bis( 1-(2-thienyl)-4,4,4-trifluoro-1,3-butanedionato)cobalt], [Co(thtf)(2)me(2)en], and [(N,N,N',N'-tetramethyl-1,2-diamino-ethane)bis( 1-(2-thienyl)-4,4,4-trifluoro-1,3-butanedionato)colbalt(II)], [Co(thtf)(2)me(4)en], are reported. The structures were determined by single crystal X-ray diffraction analysis (monoclinic, space group P2(1)/c, Z=4 with a=10.708(6), b=19.531(6), c=13.352(6) Angstrom, beta = 111.64(10)degrees, R-1 = 0.0642 and R-w(2) = 0.1719 for [Co(thtf)(2)(me(2)en)] and a = 12.033(6), b = 15.565(6), c = 15.339(6) Angstrom, beta = 92.57(6)degrees, R-1 = 0.0612 and R-w(2)=0.1504 for [Co(thtf)(2)me(4)en]). The structures are distorted octahedral and the shortest cobalt-cobalt separation distances are 5.388(2) Angstrom in [Co(thtf)(2)me(2)en] and 8.675(3) Angstrom in [Co(thtf)(2)me(4)en]. In both compounds the diamine molecules attain the gauche conformation. The U(Z,Z) conformation of the beta-dione leads to a semi-chair conformation of the beta-dionato chelate rings. The relative orientation of the groups attached to the beta-dionato moiety depends on the extent of stereoelectronic effects the N-substitution of the diamine entails. In [Co(thtf)(2)me(2)en] the intraligand distance separating the trifluoromethyl carbon atoms is 5.281(18) Angstrom while in [Co(thtf)(2)me(2)en] it increases to 8.338(9) Angstrom. The cobalt-cobalt separation distance, the orientation of the chelate rings and the extent of N-substitution seem to affect hydrogen bonding. While in [Co(thtf)(2)me(2)en] inter- and intraligand hydrogen bonding is implicated, it is totally absent in [Co(thtf)(2)me(4)en].
• Synthesis and magneto-optical properties of a series of bis(β-diketonato) Co(II) complexes with imino nitroxide radical chelate
  作者：Terukazu Ishida、Keiichi Adachi、Satoshi Kawata、Takayoshi Suzuki、Akira Fuyuhiro、Sumio Kaizaki

  DOI：10.1016/j.poly.2006.09.054

  日期：2007.6

  A series of bis(4,4,4-trifluoro-1-R-1,3-butanedinato) Co(II) complexes with imino nitroxide radical(IM2py), [Co(RtfC)(2)(IM(2)py)] (R = trifluoromethyl, phenyl, naphthyl, thienyl), was prepared and characterized by the X-ray analysis which demonstrated the stereo-specific formation of the trans(CF3)-isomer with the trans disposition of the CF3 groups. The significant substituents effect on the UV-Vis spectra and magnetic properties were discussed in consideration of the inversion of the d pi(t(2g)) orbital levels leading to the orbital orthogonality or overlap with the SOMO pi* of IM2py in terms of the AOM parametrizations or spin-paring energy. (c) 2006 Elsevier Ltd. All rights reserved.