bis(1,2,3-trimethylindenyl)chromium(II) | 1072162-37-8

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: bis(1,2,3-trimethylindenyl)chromium(II)
• 英文别名: chromium(2+);1,2,3-trimethylinden-1-ide
• CAS: 1072162-37-8
• 化学式: C₂₄H₂₆Cr
• 分子量: 366.466
• InChiKey: VRNRZGZQDYXBEV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.97
• 重原子数：
  25
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  chromium dichloride 、 K[Ind(3Me-1,2,3)] 以 四氢呋喃 为溶剂， 以20%的产率得到bis(1,2,3-trimethylindenyl)chromium(II)
  参考文献：
  名称：

  Tunable Spin-Crossover Behavior in Polymethylated Bis(indenyl)chromium(II) Complexes: The Significance of Benzo-Ring Substitution

  摘要：

  The magnetic properties of monomeric bis(indenyl)chromium(II) complexes are sensitive to the relative orientation of the ligands (staggered, eclipsed, or gauche), regardless of whether such a conformation is imposed by sterically bulky substituents or is a consequence of crystal-packing forces. The staggered monomethylated compound (2-MeC9H6)(2)Cr has previously been found to display a high-spin state in the solid state and solution, whereas the monomeric (1-MeC9H6)(2)Cr is eclipsed in the solid state and exhibits spin-crossover behavior over a wide temperature range. The present work examines the synthesis, structures, and magnetic properties of polymethylated indenyl complexes containing two, three, and five substituents on the indenyl ligand. Methyl groups on the benzo portion appear to be critical in supporting a low-spin ground state; the order of the preference to exist as a low-spin complex is approximately (2,4,5,6,7-Me5C9H2)(2)Cr > (2,4,7-Me3C9H4)(2)Cr approximate to (4,7-Me2C9H5)(2)Cr > (1,2,3-Me3C9H4)(2)Cr > (1-MeC9H6)(2)Cr >= (2- -MeC9H6)(2)Cr. The (2,4,7-Me3C9H4)(2)Cr complex crystallizes with two conformations in the unit cell: one with an eclipsed geometry and the other staggered. When the temperature is raised from 173 to 293 K, the staggered form undergoes approximately 3 times the bond length increase as the eclipsed form. The difference is attributed to the symmetry-driven preference of the staggered configuration for the high-spin state.

  DOI：

  10.1021/om800473z