| 137122-14-6

• 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: 137122-14-6
• 化学式: C₄₈H₂₈FeN₂₀
• 分子量: 940.731
• InChiKey: NYPSQUZMFHAPMG-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：
  None
• 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

• 作为产物：
  描述：

  、 lithium 7,7,8,8-tetracyanoquinodimethane 以 甲醇 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Cornelissen, Joost P.; Van Diemen, John H.; Groeneveld, Lucas R., Inorganic Chemistry, 1992, vol. 31, # 2, p. 198 - 202

  摘要：

  DOI：

文献信息

• Novel Hybrid Spin Systems of 7,7‘,8,8‘-Tetracyanoquinodimethane (TCNQ) Radical Anions and 4-Amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole (abpt). Crystal Structure of [Fe(abpt)₂(TCNQ)₂] at 298 and 100 K, Mössbauer Spectroscopy, Magnetic Properties, and Infrared Spectroscopy of the Series [M^II(abpt)₂(TCNQ)₂] (M = Mn, Fe, Co, Ni, Cu, Zn)
  作者：Paul J. Kunkeler、Petra J. van Koningsbruggen、Joost P. Cornelissen、André N. van der Horst、Adri M. van der Kraan、Anthony L. Spek、Jaap G. Haasnoot、Jan Reedijk

  DOI：10.1021/ja943960s

  日期：1996.1.1

  The compound [Fe(abpt)(2)(TCNQ)(2)], where TCNQ is the radical anion 7,7',8,8'-tetracyanoquinodimethane and abpt = 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole, is an Fe(II) complex containing coordinated radical anions which undergoes a thermally induced spin-crossover with T-c = 280 K. Variable-temperature magnetic susceptibility (7-460 K) and Fe-57 Mossbauer spectroscopy data give evidence for a complete S = 2 (high-spin) <-> S = 0 (low-spin) transition, taking place gradually, without hysteresis. The X-ray structure has been determined at 298 K (1) and 100 K (2). The compound crystallizes in the triclinic space group P (1) over bar with one molecule in the unit cell of dimensions a = 9.277(2) Angstrom, b = 9.876(3) Angstrom, c = 12.272(2) Angstrom, alpha = 69.52(2)degrees, beta = 86.92(2)degrees, and gamma = 81.73(2)degrees for 1 and a = 9.236(2) Angstrom, b = 9.684(1) Angstrom, c = 12.137(2) Angstrom, alpha = 69.26(1)degrees, beta = 87.53(2)degrees, and gamma = 82.38(1)degrees for 2. Two abpt ligands coordinating via pyridyl-N1A and triazole-N1 are in the equatorial positions. Fe-N1 and Fe-N1A distances are 2.08(1) and 2.12(1) Angstrom for 1 and 2.00(2) and 2.02(1) Angstrom for 2, respectively. TCNQ molecules coordinate axially at remarkably short distances i.e., Fe-N1T = 2.16(1) Angstrom for 1 and 1.93(1) Angstrom for 2. The TCNQ molecules are stacked in pairs yielding diamagnetic entities. The FT-IR spectra (100-300 K) show that the TCNQ nu(CN) vibrations are a fingerprint for the different spin states. In the series of the isostructural [M(II)(abpt)(2)(TCNQ)(2)] (M = Mn, Fe, Co, Ni, Cu, Zn) compounds, the nu(CN) absorptions show a shift to higher frequencies as a function of the crystal field stabilization energy, Above T-c, the Cu(II)-doped Fe(II) species shows a broad signal with g(perpendicular to) = 2.09 and g(parallel to) = 2.25 and hyperfine structure (A(parallel to) = 180 G). At T-c and below, the spectrum becomes better resolved and now shows superhyperfine structure (A(N parallel to) = 16 G; nine lines). Above T-c, the Mn(II)-doped Fe(II) compound shows a very broad signal at g = 2.00. The spectrum sharpens at T-c to give a clearly resolved spectrum corresponding to a magnetically isolated Mn(II) ion in a tetragonal environment. The signal is split by the zero-field splitting, yielding major signals at g = 1.6 and g = 5.5 and six hyperfine lines (A(parallel to) = 80 G) that are clearly visible on both signals.