| 935544-97-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 935544-97-1
• 化学式: C₁₈H₁₇FN₃O*Cl
• 分子量: 345.804
• InChiKey: NXTJXONQPWQRNO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.39
• 重原子数：
  24.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  37.91
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  、 silver(l) oxide 以 N,N-二甲基甲酰胺 为溶剂， 以93%的产率得到
  参考文献：
  名称：

  Structural variation in silver complexes with N-heterocyclic carbene ligands bearing amido functionality

  摘要：

  Silver complexes derived from reactions of silver(I) oxide and imidazolium precursors [(LHH2)-H-1-H-1]Cl and [(L2H2H2)-H-1]Cl in DMF were reported. The crystallographic analyses confirmed that all these silver complexes are 1:1 Ag/NHC complexes in the solid states with formulae of Ag((LH1)-H-1)Cl and Ag((LH21)-H-2)Cl, respectively. The amido proton (H-1) remains intact. Their solid-state structures markedly depend on their N-substitutions on the ligand frameworks. The C-Ag-Cl bond angles are ca. 150 degrees in Ag((LH1)-H-1)Cl complexes bearing N-benzyl groups, whereas the angle is linear in Ag((LH21)-H-2)Cl bearing two N-amido functional groups. The obtuse bond angles in Ag((LH1)-H-1)Cl permit the formation of infinite 1D staircase motifs via bridging Cl and hydrogen bonding interactions. No such motif exists in the structure with the linear bond angle. (c) 2007 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2007.10.051

文献信息

• Unexpected Solvent-Induced Cis/Trans Isomerization and Catalytic Application of a Bis-bidentate Nickel(II) Complex with N-Heterocyclic Carbene and Amido Functionalities
  作者：Chuang-Yi Liao、Kai-Ting Chan、Yu-Chuan Chang、Chih-Yuan Chen、Cheng-Yi Tu、Ching-Han Hu、Hon Man Lee

  DOI：10.1021/om700607m

  日期：2007.11.1

  calculation is in support of the experimental findings. Unlike the previous reported palladium analogues, NiL12 and Ni(L2H1)2, in the presence of PPh3 as cocatalyst, are highly efficient in catalyzing the Suzuki cross-coupling reaction of aryl chlorides with phenylboronic acid. A 3 mol % of NiL12 (Ni:PPh3 = 1:2) was sufficient to mediate the formation of 4-methoxy-1,1‘-biphenyl from 4-chloroanisole in

  由配体前体[L 1 H 1 H 2 ] Cl和[L 2 H 1 2 H 2 ] Cl（ H 1 = N H C O，H 2 = NC H N），产率为48-82％。NiL 1 2和Ni（L 2 H 1）2的络合物在空气和湿气中稳定。它们的特征在于NMR（1D和2D）和单晶X射线衍射研究。根据NMR，晶体学和PXRD研究，NiL 1 2络合物之一经历了一个有趣的可逆溶剂诱导的顺/反转化过程，用DMSO和CHCl 3产生了顺式。交换过程具有很高的特异性，可以用较高极性的cis-NiL 1 2来解释，这有利于极性DMSO溶剂，而由于配体的转位取消了极性而导致的极性较小的反式则有利于极性较小的CHCl 3溶剂。DFT计算支持实验结果。与先前报道的钯类似物不同，在PPh 3作为助催化剂的情况下，NiL 1 2和Ni（L 2 H 1）2在催化芳基氯化物与苯基硼酸的Suzuki交叉偶联反应中非常有效。3
• Nonchelate and Chelate Complexes of Palladium(II) with N-Heterocyclic Carbene Ligands of Amido Functionality
  作者：Chuang-Yi Liao、Kai-Ting Chan、Jing-Yao Zeng、Ching-Han Hu、Cheng-Yi Tu、Hon Man Lee

  DOI：10.1021/om0610041

  日期：2007.3.1

  The imidazolium ligand precursors [(LHH2)-H-1-H-1]Cl and [(LH2H2)-H-2-H-1]Cl (H-1 = NHCO, H-2 = NCHN) for the potentially bidentate and pincer-type amido-NHC ligands were synthesized in 66-78% yields. Selective deprotonation of H-2 in these salts with pyridine in the presence of palladium chloride resulted in the monodentate palladium(II) complexes Pd((LH1)-H-1)(py)Cl-2 and Pd((LH21)-H-2)(py)Cl-2. The use of K2CO3 in pyridine or DMF led to the double and triple deprotonations of the ligand precursors, giving the bis-bidentate and pincer-type palladium(II) complexes PdL21 and PdL2(py), respectively. Intriguingly, in certain cases, both the cis and the trans isomers of PdL21 were formed and isolated in pure forms. A theoretical study indicates that the trans-PdL21 is thermodynamically more stable than the cis isomer (ca. 5.8 kcal mol(-1)). All the new complexes are characterized by NMR (1D and 2D) and single-crystal X-ray diffraction studies. A systematic study of the new complexes in Suzuki coupling reactions revealed the following order of activities: Pd((LH1)-H-1)(py)Cl-2 > PdL2(py) > PdL21.