trans-Dichloro(acetonitrile)(triphenylphosphine)palladium | 163237-58-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: trans-Dichloro(acetonitrile)(triphenylphosphine)palladium
• 英文别名: acetonitrile;dichloropalladium;triphenylphosphane
• CAS: 163237-58-9；452070-03-0
• 化学式: C₂₀H₁₈Cl₂NPPd
• 分子量: 480.669
• InChiKey: OAWCTOBFVCLFRR-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  5.35
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  23.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  吲哚啉 、 trans-Dichloro(acetonitrile)(triphenylphosphine)palladium 以 二氯甲烷 为溶剂， 以98.9%的产率得到Cl2Pd(PPh3)(η(1)-indoline)
  参考文献：
  名称：

  Synthesis and Characterization of Mononuclear Indoline Complexes. Studies of σ and π Bonding Modes

  摘要：

  The dication [(cymene)Ru(eta(6)-1-Me-indoline)](2+), 1a, has been synthesized either by the hydrogenation of [(cymene)Ru(1-Me-indole)](2+) or by the reaction of [(cymene)Ru(OTf)(2)](x) with 1-Me-indoline and has been isolated as the triflate or tetraphenylborate salt. Other [(arene)-Ru(indoline)](2+) derivatives have also been prepared by similar methods. [1a](BPh4)(2) crystallized in the space group P1 with alpha = 10.9308(3) Angstrom, b = 14.1874(4) Angstrom, c = 18.4139(5) Angstrom, alpha = 81.800(1)degrees, beta = 75.17 degrees, gamma = 89.50 degrees, V = 2731.19(13) Angstrom(3), and Z = 2. The sandwich structure is slightly bent with an angle between the ruthenium ion and the center of each eta(6)-ligand of 174.3 degrees. Complexes with eta(1)-N-coordinated indoline ligands have also been characterized. The reaction of indoline with Pd(Cl)(2)(PPh3)(CH3CN) in refluxing dichloromethane resulted in the formation of (Cl)(2)(PPh3)Pd(eta(1)-indoline), 2, which was isolated and characterized by spectroscopic methods. Complex 2 crystallized in the space group P1 with alpha = 9.703(2) Angstrom, beta = 10.148(2) Angstrom, c = 13.920(2) Angstrom, alpha = 99.650(10)degrees, beta = 99.230(10)degrees, gamma = 94.560(10)degrees, V = 1325.8(3) Angstrom(3), and Z = 2. The indoline ligand is tilted with respect to the metal-ligand plane, and the five-membered ring of the ligand assumes an envelope-type conformation.

  DOI：

  10.1021/om960744e
• 作为产物：
  描述：

  双(乙腈)氯化钯(II) 、 三苯基膦 以 二氯甲烷 为溶剂， 以85%的产率得到trans-Dichloro(acetonitrile)(triphenylphosphine)palladium
  参考文献：
  名称：

  Chen; Carperos; Noll, Organometallics, 1995, vol. 14, # 3, p. 1221 - 1231

  摘要：

  DOI：

文献信息

• Characterization of sites of different thermodynamic affinities on the same metal center via isothermal titration calorimetry
  作者：Eric G. Moschetta、Kristina M. Gans、Robert M. Rioux

  DOI：10.1016/j.jcat.2013.02.020

  日期：2013.6

  enthalpy, and the binding stoichiometry all in a single experiment. For systems in which two equivalents of ligand were able to bind to the Pd center, the binding sites on each Pd center in solution showed a different thermodynamic affinity for the same ligand. Changes in binding modes between different phosphorus ligands were due to steric bulk and poor electron-donating ability of such ligands. Our results

  我们研究了一系列磷配体与模型化合物PdCl 2（solv）2的结合热力学。，其中溶剂溶剂是指使用等温滴定量热（ITC）的溶剂分子。ITC允许在单个实验中定量平衡结合常数，结合焓和结合化学计量。对于其中两个当量的配体能够结合到Pd中心的系统，溶液中每个Pd中心上的结合位点对同一配体显示出不同的热力学亲和力。不同磷配体之间结合模式的变化归因于这些配体的空间体积和较弱的给电子能力。我们的结果表明，由于溶剂重组，配体结合受到强烈的焓驱动，这是本体溶剂中溶剂分子的重排以及溶剂化物种周围的溶剂分子的重排。
• Synthesis and Characterization of Mononuclear Indoline Complexes. Studies of σ and π Bonding Modes
  作者：Sylvia Chen、Lisa Vasquez、B. C. Noll、M. Rakowski DuBois

  DOI：10.1021/om960744e

  日期：1997.4.1

  The dication [(cymene)Ru(eta(6)-1-Me-indoline)](2+), 1a, has been synthesized either by the hydrogenation of [(cymene)Ru(1-Me-indole)](2+) or by the reaction of [(cymene)Ru(OTf)(2)](x) with 1-Me-indoline and has been isolated as the triflate or tetraphenylborate salt. Other [(arene)-Ru(indoline)](2+) derivatives have also been prepared by similar methods. [1a](BPh4)(2) crystallized in the space group P1 with alpha = 10.9308(3) Angstrom, b = 14.1874(4) Angstrom, c = 18.4139(5) Angstrom, alpha = 81.800(1)degrees, beta = 75.17 degrees, gamma = 89.50 degrees, V = 2731.19(13) Angstrom(3), and Z = 2. The sandwich structure is slightly bent with an angle between the ruthenium ion and the center of each eta(6)-ligand of 174.3 degrees. Complexes with eta(1)-N-coordinated indoline ligands have also been characterized. The reaction of indoline with Pd(Cl)(2)(PPh3)(CH3CN) in refluxing dichloromethane resulted in the formation of (Cl)(2)(PPh3)Pd(eta(1)-indoline), 2, which was isolated and characterized by spectroscopic methods. Complex 2 crystallized in the space group P1 with alpha = 9.703(2) Angstrom, beta = 10.148(2) Angstrom, c = 13.920(2) Angstrom, alpha = 99.650(10)degrees, beta = 99.230(10)degrees, gamma = 94.560(10)degrees, V = 1325.8(3) Angstrom(3), and Z = 2. The indoline ligand is tilted with respect to the metal-ligand plane, and the five-membered ring of the ligand assumes an envelope-type conformation.
• Chen; Carperos; Noll, Organometallics, 1995, vol. 14, # 3, p. 1221 - 1231
  作者：Chen、Carperos、Noll、Swope、DuBois

  DOI：——

  日期：——