1,3-Propanedione, 1,3-diphenyl-, ion(1-), lithium | 22643-60-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: 1,3-Propanedione, 1,3-diphenyl-, ion(1-), lithium
• 英文别名: dibenzoylmethane lithium salt；lithium dibenzoylmethanide；lithium dibenzoylmethanate；dibenzoylmethyllithium
• CAS: 22643-60-3
• 化学式: C₁₅H₁₁O₂*Li
• 分子量: 230.192
• InChiKey: VDXBWMKHTNXZEY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.04
• 重原子数：
  18.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  TiCl2(α,α,α',α'-tetraphenyl-1,3-dioxolane-4,5-dimethanolate)(tetrahydrofuran)2*tetrahydrofuran 、 1,3-Propanedione, 1,3-diphenyl-, ion(1-), lithium 以 四氢呋喃 为溶剂， 生成 TiCl(α,α,α',α'-tetraphenyl-1,3-dioxolane-4,5-dimethanolate)(dibenzoylmethanate)(tetrahydrofuran)
  参考文献：
  名称：

  Synthesis and structure of Ti(TADDOLate)(dbm)Cl(THF) and structures of two binuclear Ti(IV) complexes containing a bridging ligand derived from the TADDOL ligand

  摘要：

  Treatment of TiCl2(TADDOLate)(THF)(2) (1) (TADDOL = alpha,alpha,alpha',alpha'-tetraphenyl-1,3-dioxolane-4,5-dimethanol) with 1 molar equiv. of bidentate dibenzoylmethanate (Li(+)dbm(-)) afforded the monomeric Ti(TADDOLate)(dbm)Cl(THF) (2). While recrystallization of 1 but without careful exclusion of moisture, an unexpected binuclear Ti(TV) complex 3 containing a bridging (2R,3R)-1,1,4,4-trtraphrnyl-1,3-dihydoxy-2,4-dioxo (4) was isolated as colorless crystals. The bridging chiral ligand 4 was derived from the TADDOL ligand with loss of the ketal group. When 1 was reacted with lithium acetylacetonate (Li(+)acac(-)), another unexpected binuclear Ti(TV) complex 5 containing the same bridging chiral ligand 4 and an acac(-) ligand was obtained. Complexes 1, 2. 3 and 5 were subjected to X-ray structural analyses and solid state structures show that complexes 1 and 2 are monomeric species with the only difference from the replacement of one Cl- and one THF ligand in 1 by a bidentate dbm ligand in 2. Complexes 3 and 5 are binuclear species with the replacement of also one Cl- and one THF ligand on one metal center in 3 by the acac(-) ligand in 5. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(01)00291-2
• 作为产物：
  描述：

  二苯甲酰基甲烷 在 正丁基锂 作用下， 以 正己烷 、 甲苯 为溶剂， 反应 2.5h， 以90%的产率得到1,3-Propanedione, 1,3-diphenyl-, ion(1-), lithium
  参考文献：
  名称：

  阳离子硼甲酸酯染料**

  摘要：

  将阳离子硼原子掺入分子框架是建立具有异常键合和反应性的化学物种的既定策略，但很少有人认为它是增强分子光电性能的一种方法。以甲maz硼酸硼染料为例，我们证明了BN杂环中第一个电子跃迁的波长，强度和类型可以通过改变电荷，配位数和阳离子硼原子上的配体来调节。紫外可见吸收光谱测量和密度泛函（DFT）计算表明，这些调制是由甲maz硼酸环的几何形状和π共轭程度的变化引起的。

  DOI：

  10.1002/anie.202015036

文献信息

• Synthesis, Structures and Ethylene Polymerisation Behaviour of Low Valent β-Diketiminato Chromium Complexes
  作者：Vernon C. Gibson、Claire Newton、Carl Redshaw、Gregory A. Solan、Andrew J. P. White、David J. Williams

  DOI：10.1002/1099-0682(200107)2001:7<1895::aid-ejic1895>3.0.co;2-s

  日期：2001.7

  diketiminate ligand, a bidentate acetate, a chloride and a THF molecule. Complex 5b has a square pyramidal chromium with apical chloride and basal η2 diketiminate and diketonate ligands. The complex contains strong intramolecular C−H···π stabilising interactions. All the complexes are active in ethylene polymerisation on treatment with suitable aluminium activators, affording high molecular weight

  描述了低价β-二酮亚氨基铬配合物的制备、反应化学和乙烯聚合行为。[(DDP)CrCl(µ-Cl)]2 (1) [DDPH = 2-(2,6diisopropylphenyl)amino}-4-(2,6-diisopropylphenyl)imino}pent-2-ene]用 LiDDP 处理 CrCl3(THF)3。1 与 AlMe3 的烷基化导致双核二甲基复合物 [(DDP)CrMe(µ-Cl)]2 (2) 的形成。相比之下，1 与苄基氯化镁的尝试烷基化导致还原形成重铬 (II) 络合物 [(DDP)Cr(μ-Cl)]2 (3)。根据结晶条件，3 可以作为 THF 加合物 [3(THF)2·THF] 或与二苄基 [3·Bz-Bz] 分子共结晶获得。可以通过添加羧酸盐或 β-二酮酸盐以得到 [(DDP)CrCl(O2CR)(THF)] (R = Me 4a, Ph 4b) 和 [(DD