[Cr(nitrilotriacetate-d6)(3,5-bis(pyridin-2-yl)pyrazole)] | 385816-02-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: [Cr(nitrilotriacetate-d6)(3,5-bis(pyridin-2-yl)pyrazole)]
• 英文别名: [Cr(nitritotriacetate-d6)(3,5-bis(pyridin-2-yl)pyrazole)]
• CAS: 385816-02-4
• 化学式: C₆H₆NO₆*C₁₃H₁₀N₄*Cr
• 分子量: 468.314
• InChiKey: CABYQHMESSGVLS-QNSIAIFBSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -2.93
• 重原子数：
  31.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  178.09
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  [Cr(nitritotriacetate)(3,5-bis(pyridin-2-yl)pyrazole)]*3H2O 、 重水 以 重水 为溶剂， 生成 [Cr(nitrilotriacetate-d6)(3,5-bis(pyridin-2-yl)pyrazole)]
  参考文献：
  名称：

  Synthesis, Stereochemistry, and Spin Transition of Heterometal Dinuclear Fe(II)–Cr(III) Complex Bridged by 3,5-Bis(pyridin-2-yl)-pyrazolate

  摘要：

  我们合成并表征了一种新的异金属双核配合物 [(nta)CrIII(μ-bpypz)FeII(picen)]BF4 (1)，其中 nta = 亚硝基三乙酸酯； bpypz− =3,5-双(吡啶-2-基)-吡唑酯； picen = N,N'-双-(2-吡啶基甲基)乙二胺。 Fe(II)–Cr(III)·H2O·3dmf 的 X 射线结构表明，其具有双核结构，在高自旋 Fe(II) 周围有高度扭曲的八面体，并且分子间分叉的三中心氢键NTA 的羧酸氧和具有异常构象的 picen 的胺质子。磁化率测量和/或穆斯堡尔谱 1 证实了在以 250 K 左右为中心的加热过程中从 130 K 到 300 K 的逐渐自旋跃迁，并且 Fe(II) 络合物中存在小磁滞下降。 1的自旋跃迁温度低于单核配合物[FeII(picen)(Hbpypz)](BF4)2(2)，这是由于具有扭曲八面体的1的配体场比2的配体场弱。

  DOI：

  10.1246/bcsj.74.1891

文献信息

• Synthesis, X-ray structures, and magnetic properties of heterometal dinuclear Cr(III)–M(II) complexes
  作者：Ai Morioka-Yonezawa、Narumi Sakagami-Yoshida、Akira Fuyuhiro、Sumio Kaizaki

  DOI：10.1016/j.ica.2008.03.056

  日期：2008.9

  New 3,5-bis(2-pyridyl)pyrazolato (bpypz) bridged heterometal dinuclear complexes[(nta)Cr(mu-bpypz)-M-II(picen)](+) (M = Mn(II), Ni(II)) and [(acac)(2)Cr(mu-bpypz)Ni-II(picen)](2+) (nta = nitrilotriacetate, picen = N,N'-bis(2-pyridylmethyl)ethylenediamine, acac = acetylacetate) were synthesized and characterized by the X-ray analysis, ESI-MS and the magnetic measurements, and/or H-2 NMR spectra. The molecular structures were compared from a viewpoint of the conformation of the picen depending on M-II ionic radii or different modes of hydrogen bonds. The picen in [(nta)Cr(mu-bpypz)Mn-II(picen)]BF4 takes an abnormal conformation with intramolecular bifurcated three-center hydrogen bonds between two carboxylate oxygens of nta and an amine proton of the picen as found for the previously reported corresponding Fe( II) complex [K. Ni-iya, A. Fuyuhiro, T. Yagi, S. Nasu, K. Kuzushita, S. Morimoto, S. Kaizaki, Bull. Chem. Soc. Jpn. 74 (2001) 1891]. On the other hand, for both Ni(II)-nta and Ni(II)-acac complexes, the picen takes a normal conformation with only a two-center hydrogen bond between non-bridging ligands. The magneto-structural relation is discussed for the Cr(III)-Ni(II) complexes in connection with the orthogonality or orbital overlap arising from the difference in distortion around Cr(III) moiety. (c) 2008 Elsevier B.V. All rights reserved.
• Synthesis and anomalous magnetic properties of heterometal dinuclear Fe(II)–Cr(III) complex bridged by 3,5-bis(pyridin-2-yl)-pyrazolate
  作者：Yasuaki Kawamura、Yasunori Tsukahara、Saburo Nasu、Syotaro Morimoto、Akira Fuyuhiro、Sumio Kaizaki

  DOI：10.1016/j.ica.2004.03.024

  日期：2004.7

  A Cr(III)-Fe(II) dinuclear complex [(nta)Cr(mu-bpypz)Fe(dpea)]BF4, where bpypz = 3,5-bis(pyridin-2-yl)-pyazolate, nta = nitrilotriacetate and dpea = (2-aminoethyl)-bis(2-pyridylmethyl)amine, has been synthesized and structurally characterized by ESI-MS and H-2 NMR spectra. The proposed structure is mostly more planar in the bridging moiety as compared to that of the previously reported [(nta)Cr(mu-bpypz)Fe(picen)]BF4(N,N'-bis-(2-pyridylmethyl)ethylenediamine(picen)). The dpea complex is found to be a high spin state, but to exhibit no spin-crossover by magnetic susceptibility and Mossbauer spectra measurements; showing a large antiferromagnetic interaction, which could make the spin transition temperature lower and/or destroy spin-crossover, suggesting complementarity between spin-crossover and magnetic interaction. (C) 2004 Elsevier B.V. All rights reserved.