| 128412-29-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• CAS: 128412-29-3
• 化学式: C₁₈H₁₈Cl₂FeN₄*ClO₄
• 分子量: 516.571
• InChiKey: NJXDTMCPUBABRC-UHFFFAOYSA-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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文献信息

• Synthesis and Structure of [Fe(TPA)Cl2](ClO4) and [{Fe(TPA)Cl}2O](ClO4)2 Where TPA = Tris-(2-pyridylmethyl)amine
  作者：Jia Xue、Ming Xie、Shamila Nadir、Justin Cody Lewis、Naleen B. Jayaratna、Harshani J. Arachchilage、Richard E. Norman

  DOI：10.1007/s10870-020-00872-z

  日期：2021.12

  [Fe(TPA)Cl₂](ClO₄), where TPA is tris-(2-pyridylmethyl)amine, crystallizes in the orthorhombic space group P2₁2₁2₁ with Z = 4, a = 8.6264(10) Å, b = 15.459(3) Å, and c = 16.008(3) Å. The structure was determined at 110 K from 4333 reflections (3520 observed) with R = 0.041 (R_w = 0.082). The iron is pseudo-octahedral with the two chloride ions cis. The Fe-Cl bond trans to the tertiary amine is shorter. [Fe(TPA)Cl}₂O](ClO₄)₂ exhibits two polymorphic monoclinic forms, and the monohydrate also crystallizes in a monoclinic form. For the P2₁/c polymorph, Z = 2, a = 10.839(2) Å, b = 15.956(3) Å, c = 12.416(2) Å, β = 107.024(10)°, and the structure was determined at 95 K from 6514 reflections (3974 observed) with R = 0.052 (R_w = 0.099). For the C2/c polymorph, Z = 4, a = 20.5023(17) Å, b = 15.2711(13) Å, c = 16.1069(11) Å, β = 124.465(4)°, and the structure was determined at 161 K from 6250 reflections (3130 observed) with R = 0.0632 (R_w = 0.1229). For the hydrate, P2₁/n, Z = 4, a = 16.201(2) Å, b = 16.980(3), c = 16.451(3), β = 112.234(5)°, and the structure was determined at 100 K from 12,745 reflections (6600 observed) with R = 0.097 (R_w = 0.190). In each of the [Fe(TPA)Cl}₂O]²⁺ units, each iron is pseudo-octahedral with the chloride and oxide ions cis. The oxide bridge is linear, and the two chlorides are anti. The Fe-N distance for the pyridyl ring trans to the oxide bridge is quite long due to the trans influence of the oxide.

  The X-ray structures of [Fe(TPA)Cl₂](ClO₄), where TPA is tris-(2-pyridylmethyl)amine, and three polymorphs of dimeric [Fe(TPA)Cl}₂O](ClO₄)₂ are presented and discussed.

  [Fe(TPA)Cl2](ClO4), TPA代表三(2-吡啶甲基)胺，结晶于正交晶系空间群P212121，Z = 4，a = 8.6264(10) Å，b = 15.459(3) Å，c = 16.008(3) Å。该结构在110 K下从4333个反射（观测到3520个）中确定，R = 0.041（Rw = 0.082）。铁是伪八面体的，两个氯离子顺式排列。对于三级胺的反式位置，Fe-Cl键较短。[Fe(TPA)Cl}2O]( )2呈现两种单斜形态，而一水合物也结晶成单斜形态。对于P21/c多晶形态，Z = 2，a = 10.839(2) Å，b = 15.956(3) Å，c = 12.416(2) Å，β = 107.024(10)°，该结构在95 K下从6514个反射（观测到3974个）中确定，R = 0.052（Rw = 0.099）。对于C2/c多晶形态，Z = 4，a = 20.5023(17) Å，b = 15.2711(13) Å，c = 16.1069(11) Å，β = 124.465(4)°，该结构在161 K下从6250个反射（观测到3130个）中确定，R = 0.0632（Rw = 0.1229）。对于水合物，P21/n，Z = 4，a = 16.201(2) Å，b = 16.980(3) Å，c = 16.451(3) Å，β = 112.234(5)°，该结构在100 K下从12,745个反射（观测到6600个）中确定，R = 0.097（Rw = 0.190）。在每个[Fe(TPA)Cl}2O]2+单元中，每个铁都是伪八面体的，氯离子和氧离子顺式排列。氧桥是线性的，两个氯离子是反式排列。对于氧桥反式位置的吡啶环的Fe-N距离相当长，这是由于氧的反式影响造成的。 [Fe(TPA)Cl2]( )的X射线结构，其中TPA代表三(2-吡啶甲基)胺，以及二聚体[Fe(TPA)Cl}2O]( )2的三种多晶形态的结构被提出并讨论。
• Synthesis and Spectroscopy of μ-Oxo (O²^-)-Bridged Heme/Non-heme Diiron Complexes:  Models for the Active Site of Nitric Oxide Reductase
  作者：Ian M. Wasser、Constantinus F. Martens、Claudio N. Verani、Eva Rentschler、Hong-wei Huang、Pierre Moënne-Loccoz、Lev N. Zakharov、Arnold L. Rheingold、Kenneth D. Karlin

  DOI：10.1021/ic0348143

  日期：2004.1.1

  6-difluorophenyl)porphine, is reported. The crystal structure for 1.PF(6) reveals an intramolecular heme/non-heme diferric complex bridged by an Fe-O-Fe' moiety; 90 degree angle (Fe-O-Fe') = 166.7(3) degrees, and d(Fe.Fe') = 3.556 A. Crystal data for C(70)H(57)ClF(12)Fe(2)N(8)O(3)P (1.PF(6)): triclinic, Ponemacr;, a = 13.185(3) A, b = 14.590 (3) A, c = 16.885(4) A, alpha = 104.219(4) degrees, beta = 91.572(4) degrees

  在本文中，我们描述了由卟啉和三脚架氮配体TMPA [TMPA = tris（2-pyridylmethyl）amine]支撑的一系列血红素/非血红素Fe-O-Fe'配合物的合成和研究。[[（（6）L）Fe-O-Fe（X）]（+）（1）的完整合成（X = OMe（-）或Cl（-），比例为69:31），其中（6）L是5-（oO-[（N，N-双（2-吡啶基甲基）-2-（6-甲氧基）吡啶甲基甲胺）苯基] -10,15,20-三（2,6-二氟苯基）卟啉的二价阴离子， 1.PF（6）的晶体结构揭示了一个分子内血红素/非血红素二铁络合物，由Fe-O-Fe'部分桥接； 90度角（Fe-O-Fe'）= 166.7（3）度，d（Fe.Fe'）= 3.556 A.C（70）H（57）ClF（12）Fe（2）N（8）O（3）P（1.PF（6））的晶体数据：三斜晶，Ponemacr；，a ＝ 13.185（3）A，b
• Oxo-bridged haem/non-haem iron complexes
  作者：Constantinus F. Martens、Narasimha N. Murthy、Honorio V. Obias、Kenneth D. Karlin

  DOI：10.1039/cc9960000629

  日期：——

  Metallation (FeCl2 followed by aeration) of 5L, possessing a tris(2-pyridylmethyl)amine (tmpa) moiety tethered to a synthetic porphyrin, leads to an oxo-bridged haem/non-haem iron complex [(5L)FeIII–O–FeIII(Cl)]+1; its structure and properties compare closely with an analogue assembled via an acid–base synthesis, [(F8-tpp)FeIII(tmpa)(Cl)]+ 2 [F8-tpp = tetrakis(2,6-difluorophenyl)porphyrinate(2–)].

  对5L进行金属化（FeCl2 后续通气），该分子含有一个与合成卟啉相连的三(2-吡啶甲基)胺（tmpa）部分，导致形成一个氧桥联的铁/非铁复合物[(5L)FeIII–O–FeIII(Cl)]+1；其结构和性质与通过酸碱合成组装的类似物[(F8-tpp)FeIII(tmpa)(Cl)]+2 [F8-tpp = 四羟基(2,6-二氟苯基)卟啉(2–)]非常相似。
• Alkane functionalization at nonheme iron centers. Stoichiometric transfer of metal-bound ligands to alkane
  作者：Takahiko Kojima、Randolph A. Leising、Shiping Yan、Lawrence Que

  DOI：10.1021/ja00077a035

  日期：1993.12

  tri(2-pyridylmethyl)amine, or NTB * , tris(N-ethylbenzimidazol- 2-ylmethyl)amine; X=Br, Cl, or N 3 ) has been synthesized and examined for their ability to activate alkyl hydroperoxides for the functionalization of alkanes at room temperature. The crystal structures of [FeCl 2 (TPA)]ClO 4 (2) and [Fe 2 -OCl 2 (TPA) 2 ] (ClO 4 ) 2 (6) were determined, while other complexes were characterized by their visible

  一系列[Fe III X 2 L] + 配合物（L=TPA，三（2-吡啶基甲基）胺，或NTB*，三（N-乙基苯并咪唑-2-基甲基）胺；X=Br，Cl，或N 3） ) 已被合成并检查了它们在室温下激活烷基氢过氧化物以对烷烃进行官能化的能力。确定了[FeCl 2 (TPA)]ClO 4 (2) 和[Fe 2 -OCl 2 (TPA) 2 ] (ClO 4 ) 2 (6) 的晶体结构，而其他配合物通过其可见光和核磁共振光谱表征
• Catalytic Electrophilic Halogenations and Haloalkoxylations by Non-Heme Iron Halides
  作者：Sujoy Rana、Sukdev Bag、Tuhin Patra、Debabrata Maiti

  DOI：10.1002/adsc.201400316

  日期：2014.8.11

  AbstractSynthetic non‐heme iron halides promote sub‐stoichiometric aliphatic halogenation reactions via a radical mechanism. Complementary to such activity, we have developed an electrophilic halogenation of arenes employing non‐heme iron halides. A catalytic version of these reactions has also been developed using potassium halide as the source of halogen atom for arenes at room temperature. Efforts towards understanding the mechanism of these catalytic halogenation reactions led to the discovery of the haloalkoxylation of olefins by a non‐heme iron complex. Implications of these findings with respect to natural transformations are also discussed.magnified image