Pd(CNC₆H₄-p-F)₂Cl₂ | 1401718-22-6

• 英文名称: Pd(CNC₆H₄-p-F)₂Cl₂
• 英文别名: Pd(4-fluorophenyl isocyanide)₂Cl₂
• CAS: 1401718-22-6
• 化学式: C₁₄H₈Cl₂F₂N₂Pd
• 分子量: 419.554
• InChiKey: GRTYCFLGSUGSIK-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：

  Pd(CNC₆H₄-p-F)₂Cl₂ 、 邻苯二胺 以 乙腈 为溶剂， 反应 24.0h， 以96%的产率得到
  参考文献：
  名称：

  水溶性钯（II）和铂（II）无环二氨基卡宾配合物：溶液行为，DNA结合和抗增殖活性

  摘要：

  Bis-ADC配合物顺式-[Pd {C（NHC 6 H 4 NH 2）N（H）R} 2 ] Cl 2（R = Xyl 4a，Cy 4b，C 6 H 4 -4-F 4c）和顺式- [Pt {C（NHC 6 H 4 NH 2）N（H）R} 2 ] Cl 2（R = Xyl 5a，Cy 5b，C 6 H 4 -4-F 5c）是通过金属介导的偶联反应合成的顺式中的两个异氰酸酯配体-[MCl 2（CNR）2 ]（M ＝ Pd，Pt； R ＝ Xyl，Cy，C 6 H 4 -4-F）和1，2-二氨基苯。通过HR ESI + -MS，IR和1 H，13 C { 1 H}和195 Pt { 1 H} NMR光谱对新化合物4c和5a–c进行了表征。通过单晶X射线衍射阐明了4a和5a的结构。ADC复合物在水性介质（5 mM NaCl）中的稳定性通过紫外吸收光谱，HR ESI +质谱和195 Pt { 1进行监测1

  DOI：

  10.1039/d0nj00060d
• 作为产物：
  描述：

  dichloro(cycloocta-1,5-diene)palladium (II) 、 4-氟苯基异氰酸酯 以 二氯甲烷 为溶剂， 反应 0.17h， 以79%的产率得到Pd(CNC₆H₄-p-F)₂Cl₂
  参考文献：
  名称：

  Interplay of Metallophilic Interactions, π–π Stacking, and Ligand Substituent Effects in the Structures and Luminescence Properties of Neutral Pt^II and Pd^II Aryl Isocyanide Complexes

  摘要：

  Packing interactions in the crystal structures of a series of cis-M(CNAr)(2)Cl-2 complexes (M = Pt, Pd; Ar = substituted phenyl) were examined and correlated with the luminescence properties of the Pt complexes. The structures of the PhNC and p-tolyl isocyanide complexes exhibit extended chains of metallophilic interactions with M center dot center dot center dot M distances of 3.24-3.25 and 3.34 angstrom, respectively, with nearly isostructural Pt and Pd compounds. Both structure types contain void channels running parallel to the M center dot center dot center dot M chains. The channels are 3-4 angstrom wide and vacant for the phenyl structures, while those in the p-tolyl structures are up to 7.6 angstrom wide and contain water. These channeled structures are stabilized by a combination of metallophilic bonding and aryl pi-pi stacking interactions. The Pt structure with 4-F substituents also features extended Pt center dot center dot center dot Pt chains, but with longer 3.79 angstrom distances alternating with shorter 3.37 angstrom contacts. Structures with 4-CF3 and 4-OMe substituents exhibit mostly isolated dimers of M center dot center dot center dot M contacts. In complexes with 2,6-dimethylphenyl isocyanide, steric hindrance precludes any short M center dot center dot center dot M contacts. The primary effect of aryl substitution is to provide alternative packing motifs, such as CF3 center dot center dot center dot pi and CH3 center dot center dot center dot pi interactions, that either augment or disrupt the combination of metallophilic contacts and pi-pi stacking needed to stabilize extended M center dot center dot center dot M chains. Differences in the Pt and Pd structures containing 4-F and 4-OMe substituents are consistent with a higher driving force for metallophilic interactions for Pt versus Pd. The M-C and M-Cl bond distances indicate a slightly higher trans influence for aryl isocyanides bound to Pt versus Pd. The three extended Pt center dot center dot center dot Pt chain structures display luminescence assignable to (d sigma*-p sigma) excited states, demonstrating the existence of substantial orbital communication along the metal-metal chains. Face-indexing shows that the preferred crystal growth axis is along the metal-metal chains for the luminescent structures. Variable temperature structural studies showed that both M center dot center dot center dot M and pi-pi interactions contract upon cooling. Overall, this study suggests that synergy with pi-pi and other interactions is necessary to stabilize extended M center dot center dot center dot M chain structures. Thus, efforts to design functional materials based on metallophilic bonding must consider the full array of available packing motifs.

  DOI：

  10.1021/ic301104a