[Fe(N,N'-propylenebis(3-methoxysalicylideneiminate)Cl(H2O)] | 1138628-51-9

• 英文名称: [Fe(N,N'-propylenebis(3-methoxysalicylideneiminate)Cl(H2O)]
• 英文别名: [Fe(3-MeOsalpn)Cl(H2O)]
• CAS: 1138628-51-9
• 化学式: C₁₉H₂₂ClFeN₂O₅
• 分子量: 449.694
• InChiKey: QEFNVQVCGLDKRD-LSLBEZLLSA-K

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

• 作为反应物：
  描述：

  硫氰酸铵 、 [Fe(N,N'-propylenebis(3-methoxysalicylideneiminate)Cl(H2O)] 、 乙腈 以 乙腈 为溶剂， 以85%的产率得到[Fe(N,N'-propylenebis(3-methoxysalicylideneiminate)(NCS)(H2O)]*0.5(acetonitrile)
  参考文献：
  名称：

  Mononuclear Fe(III) and tetranuclear [Fe(III)Gd(III)]2 complexes with a Schiff-base ligand derived from the o-vanillin: Synthesis, crystal structures and magnetic properties

  摘要：

  The mononuclear high-spin iron(III) complexes [Fe(3-MeOsalpn)Cl(H2O)] (1) and [Fe(3-MeOsalpn)(NCS)(H2O)]center dot 0.5CH(3)CN (2) and the tetranuclear oxo-bridged compound [{Fe(3-MeOsalpn)Gd(NO3)(3)}(2)(mu-O)]center dot CH3CN (3) [3-MeOsalpn(2-) = N.N'-ProPylenebis(3-methoxysalicylideneiminate)] have been prepared and magneto-structurally characterised. The iron(III) ion in 1 and 2 is six-coordinated in a somewhat distorted octahedral surrounding with the two phenolate-oxygens and two imine-nitrogens from the Schiff-base building the equatorial plane and a water (1 and 2) and a chloro (1)/thiocyanate-nitrogen (2) in the axial positions. The neutral mononuclear units of 1 and 2 are assembled into centrosymmetric dinuclear motifs through hydrogen bonds between the axially coordinated water molecule of one iron centre and methoxy-oxygen atoms from the Schiff-base of the adjacent iron atom. The values of the intradimer metal-metal distance within the supramolecular dimers are 4.930 (1) and 4.878 angstrom (2). The tetranuclear of 3 can be described as two {Fe-III(3-MeOsalpn)} units connected through an oxo-bridge, each one hosting a [Gd-III(NO3)(3)] entity in the outer cavity defined by the two phenolate- and two methoxy-oxygen atoms. The values of the intramolecular Fe center dot center dot center dot Fe and Fe center dot center dot center dot Gd distances in 3 are 3.502 and 3.606 angstrom, respectively. The analysis of the magnetic data of 1-3 in the temperature range 1.9-300 K shows the occurrence of weak intermolecular antiferromagnetic interactions in 1 and 2 [J = -0.76 (1) and -0.75 cm(-1) (2) with the Hamiltonian defined as H = -JS(Fe1)center dot S-Fe1] whereas two intramolecular antiferromagnetic interactions coexist in 3, one very strong between the two iron(III) ions (J(1)) through the oxo bridge and the other much weaker between the iron(III) and the Gd(III) ions (J(2)) across the double phenoxo oxygens [J(1) = -275 cm(-1) and J(2) = -3.25 cm(-1), the Hamiltonian being defined as H = -J(1) S-Fe1 center dot S-Fe1' - J(2) (S-Fe1 center dot S-Gd1 + S-Fe1' center dot S-Gd1')] These values are analysed in the light of the structural data and compared with those of related systems. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.06.011
• 作为产物：
  描述：

  三氯化铁 、 邻香草醛 、 1,3-丙二胺 以 乙腈 为溶剂， 以90%的产率得到[Fe(N,N'-propylenebis(3-methoxysalicylideneiminate)Cl(H2O)]
  参考文献：
  名称：

  Mononuclear Fe(III) and tetranuclear [Fe(III)Gd(III)]2 complexes with a Schiff-base ligand derived from the o-vanillin: Synthesis, crystal structures and magnetic properties

  摘要：

  The mononuclear high-spin iron(III) complexes [Fe(3-MeOsalpn)Cl(H2O)] (1) and [Fe(3-MeOsalpn)(NCS)(H2O)]center dot 0.5CH(3)CN (2) and the tetranuclear oxo-bridged compound [{Fe(3-MeOsalpn)Gd(NO3)(3)}(2)(mu-O)]center dot CH3CN (3) [3-MeOsalpn(2-) = N.N'-ProPylenebis(3-methoxysalicylideneiminate)] have been prepared and magneto-structurally characterised. The iron(III) ion in 1 and 2 is six-coordinated in a somewhat distorted octahedral surrounding with the two phenolate-oxygens and two imine-nitrogens from the Schiff-base building the equatorial plane and a water (1 and 2) and a chloro (1)/thiocyanate-nitrogen (2) in the axial positions. The neutral mononuclear units of 1 and 2 are assembled into centrosymmetric dinuclear motifs through hydrogen bonds between the axially coordinated water molecule of one iron centre and methoxy-oxygen atoms from the Schiff-base of the adjacent iron atom. The values of the intradimer metal-metal distance within the supramolecular dimers are 4.930 (1) and 4.878 angstrom (2). The tetranuclear of 3 can be described as two {Fe-III(3-MeOsalpn)} units connected through an oxo-bridge, each one hosting a [Gd-III(NO3)(3)] entity in the outer cavity defined by the two phenolate- and two methoxy-oxygen atoms. The values of the intramolecular Fe center dot center dot center dot Fe and Fe center dot center dot center dot Gd distances in 3 are 3.502 and 3.606 angstrom, respectively. The analysis of the magnetic data of 1-3 in the temperature range 1.9-300 K shows the occurrence of weak intermolecular antiferromagnetic interactions in 1 and 2 [J = -0.76 (1) and -0.75 cm(-1) (2) with the Hamiltonian defined as H = -JS(Fe1)center dot S-Fe1] whereas two intramolecular antiferromagnetic interactions coexist in 3, one very strong between the two iron(III) ions (J(1)) through the oxo bridge and the other much weaker between the iron(III) and the Gd(III) ions (J(2)) across the double phenoxo oxygens [J(1) = -275 cm(-1) and J(2) = -3.25 cm(-1), the Hamiltonian being defined as H = -J(1) S-Fe1 center dot S-Fe1' - J(2) (S-Fe1 center dot S-Gd1 + S-Fe1' center dot S-Gd1')] These values are analysed in the light of the structural data and compared with those of related systems. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.06.011