[(Pd(κ2C,N-N,N',N''-tris(2-anisyl)guanidine(-H)))2(μ-TFA)2] | 1262511-82-9

• 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: [(Pd(κ2C,N-N,N',N''-tris(2-anisyl)guanidine(-H)))2(μ-TFA)2]
• CAS: 1262511-82-9
• 化学式: C₄₈H₄₄F₆N₆O₁₀Pd₂
• 分子量: 1191.74
• InChiKey: DSTKUAINNYUVKW-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  3,5-二甲基吡唑 、 [(Pd(κ2C,N-N,N',N''-tris(2-anisyl)guanidine(-H)))2(μ-TFA)2] 以 二氯甲烷 为溶剂， 反应 24.0h， 以81%的产率得到
  参考文献：
  名称：

  环丙醛化N，N'，N''-三芳基胍[κ2（C，N））Pd（吡唑）2X]（X = Br，OC（O）CF3和PF6）的合成，结构方面，溶液行为和催化效用芳基溴化物的Suzuki-Miyaura偶联反应中的应用

  摘要：

  The reactions of six-membered cyclopalladated N,N',N ''-triarylguanidines [kappa(2)(C,N)Pd(mu-X)](2) (3-7) with 2 equiv of pyrazole (pzH) and 3,5-dimethylpyrazole (3,5-dmpzH) in CH2Cl2 at RT for 24 h afforded a new class of cyclopalladated N,N',N ''-triarylguanidines, [kappa(2)(C,N)Pd(PzH)(2)X] (Ar = 2-MeC6H4; X = Br; PzH = 3,5-dmpzH (8), pzH (9); X = OC(O)CF3; PzH = 3,5-dmpzH (10); Ar = 2-(MeO)C6H4; X = Br; PzH = 3,5-dmpzH (11); OC(O)CF3 (12); Ar = Ph; X = OC(O)CF3; PzH = 3,5-dmpzH (13)) in good yields. The reaction of 8 with NH4PF6 in CH2Cl2 at RT for 24 h afforded [kappa(2)(C,N)Pd(3,5-dmpzH)(2)(PF6)] (14) in 83% yield. Complexes 8-14 were characterized by elemental analyses, IR, NMR (H-1, C-13, and F-19) spectroscopic techniques, and conductivity measurements. Molecular structures of six-membered cyclopalladated N,N',N ''-triphenylguanidine [kappa(2)(C,N)Pd(mu-OC(O)CF3)](2)PhMe (7PhMe), 8, 10, 12, and 14 were determined by single-crystal X-ray diffraction, which revealed transoid in-in (7PhMe), beta-out (10 and 14), and a-out (12) conformations. The eight-membered "[Pd(kappa N-1-PzH)(2)X]" rings in 8, 10, 12, and 14 that consist of a pair of NHX hydrogen bonds are hitherto unknown in palladacyclic chemistry. VT H-19 NMR (CD2Cl2, 400 MHz) spectra of 10 revealed the presence of a mixture of three species, while VT F-19 NMR (CD2Cl2, 376.2 MHz) spectra revealed the presence of a mixture of seven species at 213 K. The presence of more than one solution species of 10 was explained by invoking the presence of a mixture of conformers and intermediates formed between a pair of related conformers. The catalytic efficacy of 8-14 in Suzuki-Miyaura coupling reactions of various aryl bromides with PhB(OH)(2) was evaluated, and these cyclopalladated guanidines showed a wide substrate scope in the coupling reactions with low catalyst loadings (1.00, 0.1, and 0.01 mol %) under mild reaction conditions.

  DOI：

  10.1021/acs.organomet.6b00442
• 作为产物：
  描述：

  palladium(II) trifluoroacetate 、 N,N',N''-tris(2-anisyl)guanidine 以 甲苯 为溶剂， 以95%的产率得到[(Pd(κ2C,N-N,N',N''-tris(2-anisyl)guanidine(-H)))2(μ-TFA)2]
  参考文献：
  名称：

  N，N'，N''-三（2-茴香基）胍的环钯化合物的合成，反应性，结构方面和溶液动力学

  摘要：

  N，N'，N'' -三（2-甲氧苯基）胍，（ArNH）2 C═NAr（AR = 2-（MEO）C 6 H ^ 4），溶液用Pd环钯（OC（O）R）2（R = Me中，CF 3）在甲苯在70℃下，得到钯环[{钯κ 2（C，N）-C 6 H ^ 3（OME）-3（NHC（NHAr）（═NAr）） - 2} （μ-OC（O）R）] 2（R = Me（1a）和CF 3（1b））的产率分别为87％和95％。钯环1A在78℃下进行在含水乙醇用LiBr一个复分解反应以得到钯环[{钯κ 2（C，N）-C6 H 3（OMe）-3（NHC（NHAr）（═NAr））-2}（μ-Br）] 2（2）的产率为90％。钯环2进行在CH与路易斯碱的桥分解反应2氯2，得到单体钯环[{钯κ 2（C，N）-C 6 H ^ 3（OME）-3（NHC（NHAr）（═ NAr））-2} Br（L）]（L = 2,6-Me 2 C 5

  DOI：

  10.1021/om1009445