Imidodiphosphorsaeuretetrakis(3,4-dimethylphenyl)ester

• 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: Imidodiphosphorsaeuretetrakis(3,4-dimethylphenyl)ester
• 英文别名: Imidodiphosphorsaeueretetra(3,4-dimethylphenyl)ester；4-[[Bis(3,4-dimethylphenoxy)phosphorylamino]-(3,4-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene
• 化学式: C₃₂H₃₇NO₆P₂
• 分子量: 593.596
• InChiKey: ZVIPMJFXJXRNIA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.9
• 重原子数：
  41
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  83.1
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3,4-二甲基苯酚 在 sodium 、 imido-bis(phosphoryldichloride) 作用下， 以 甲苯 为溶剂， 以41.6%的产率得到Imidodiphosphorsaeuretetrakis(3,4-dimethylphenyl)ester
  参考文献：
  名称：

  Wechselwirkungen in Molekülkristallen, 156 [1, 2]. Kristallzüchtung und Strukturbestimmung von (Imidodiphosphat)-Alkalisalzen mit Kationen niedriger und hoher Koordinationszahlen / Interaction in Molecular Crystals, 156 [1, 2]. Crystal Growth and Structure Determination of Alkali(imidodiphosphate) Salts with Cations of Low and High Coordination Numbers

  摘要：

  Imidodiphosphates ⊖N[PO(OR)2]2和Imidodiphosphonates ⊖N[POR2]2是一种有效的螯合配体，可用于各种金属阳离子，甚至包括Na⊕。其中一种亲脂性包裹的六聚离子簇已经被结构表征。这里报道的相应的六聚锂和聚铷离子配合物具有相当大的结构差异：配位数为五的相当小的Li⊕阳离子和四苯基咪唑二磷酸盐形成类似Na⊕的孤立六聚体，而配位数为七的较大的Rb⊕阳离子和(3,4-二甲基苯基)取代基则结晶为链聚物。基于晶体结构，阳离子和阴离子之间的主要库仑吸引力，配体的空间要求以及它们亲脂性表面上必要的苯/苯相互作用进行了讨论。

  DOI：

  10.1515/znb-2000-0901

文献信息

• Wechselwirkungen in Molekülkristallen, 156 [1, 2]. Kristallzüchtung und Strukturbestimmung von (Imidodiphosphat)-Alkalisalzen mit Kationen niedriger und hoher Koordinationszahlen / Interaction in Molecular Crystals, 156 [1, 2]. Crystal Growth and Structure Determination of Alkali(imidodiphosphate) Salts with Cations of Low and High Coordination Numbers
  作者：Hans Bock、Erik Heigel、Norbert Nagel

  DOI：10.1515/znb-2000-0901

  日期：2000.9.1

  Imidodiphosphates ^⊖N[PO(OR)₂]₂ and Imidodiphosphonates ^⊖N[POR₂]₂ are effective chelating ligands for a variety of metal cations including even Na^⊕, for which a lipophilically wrapped hexameric polyion cluster has been structurally characterized. The corresponding hexameric lithium and polyrubidium ion complexes reported here exhibit considerable structural differences: The rather small Li^⊕ cations of coordination number five and tetraphenylimidodiphosphate form an isolated hexameric aggregate analogous to the Na^⊕ one, whereas the larger Rb^⊕ with coordination number seven and (3,4-dimethylphenyl)substituents crystallizes as a chain polymer. Based on the crystal structures, the dominant Coulomb attractions between cations and anions, the spatial requirement of the ligands and the essential phenyl/phenyl interactions in their lipophilic skin are discussed

  Imidodiphosphates ⊖N[PO(OR)2]2和Imidodiphosphonates ⊖N[POR2]2是一种有效的螯合配体，可用于各种金属阳离子，甚至包括Na⊕。其中一种亲脂性包裹的六聚离子簇已经被结构表征。这里报道的相应的六聚锂和聚铷离子配合物具有相当大的结构差异：配位数为五的相当小的Li⊕阳离子和四苯基咪唑二磷酸盐形成类似Na⊕的孤立六聚体，而配位数为七的较大的Rb⊕阳离子和(3,4-二甲基苯基)取代基则结晶为链聚物。基于晶体结构，阳离子和阴离子之间的主要库仑吸引力，配体的空间要求以及它们亲脂性表面上必要的苯/苯相互作用进行了讨论。
• Wechselwirkungen in Molekülkristallen, 157 [1, 2]. Mischkristallzüchtung und Strukturbestimmungen von Tetra(3,4-dimethylphenyl)-imidodiphosphat-Salzen mit Alkalikation- Verhältnissen K^⊕/Rb^⊕(1:5) und Rb^⊕/Cs^⊕(1:1) / Interaction in Molecular Crystals, 157 [1, 2]. Mixed Crystal Growth and Structure Determinations of Tetrakis(3,4-dimethylphenyl)-imidodiphosphate Salts with Alkali Cation Ratios K^⊕/Rb^⊕ (1:5) and Rb^⊕/Cs^⊕ (1:1)
  作者：Hans Bock、Erik Heigel

  DOI：10.1515/znb-2000-0902

  日期：2000.9.1

  Mixed crystals of tetrakis(3,4-dimethylphenyl)imidodiphosphate salts with alkalication ratios K^⊕/Rb^⊕ (1:5) and Rb^⊕/Cs^⊕ (1:1), (1:3) as well as (3:1) have been grown by suspending finely ground stoichiometric mixtures of alkali carbonates in toluene solutions of the strongly chelating ligand HN(PO(OR)₂)₂ - The cation ratios were measured by Total Reflexion X-Ray Fluorescence (TXRF) analysis and the single crystal structures of the polymeric K^⊕/Rb^⊕ as well as the Rb^⊕/Cs^⊕ imidodiphosphate salts determined by X-ray structure analysis. The selectivity of the various alkali ions for insertion in the crystal lattices of the individual imidodiphosphate salts has been confirmed by concentration-dependent crystallizations and discussed based on the structural analysis of the differing ligand conformations. The unit cell parameter dependence on the alkali cation radii provided information on van der Waals interactions between adjacent phenyl rings of the imidodiphosphate ligands and suggests the selective alkali cation insertion to be partly due to supramolecular repulsion within the lipophilic phenyl skin during the selfaggregation of the polymeric salt chains

  通过在甲苯溶液中悬浮碱性碳酸盐的化学计量比混合物中加入强螯合配体HN(PO(OR)₂)₂，生长了碱离子比例为K^⊕/Rb^⊕(1:5)和Rb^⊕/Cs^⊕(1:1)、(1:3)以及(3:1)的四(3,4-二甲基苯基)咪唑二磷酸盐的混合晶体。通过全反射X射线荧光(TXRF)分析测量了阳离子比例，并通过X射线结构分析确定了聚合物K^⊕/Rb^⊕和Rb^⊕/Cs^⊕咪唑二磷酸盐的单晶结构。通过浓度依赖性结晶验证了各种碱离子对于插入单个咪唑二磷酸盐晶格的选择性，并根据不同配体构象的结构分析进行了讨论。碱离子半径对于晶格参数的影响提供了关于相邻咪唑二磷酸盐配体苯环之间范德华相互作用的信息，并表明选择性碱离子插入部分是由于聚合物盐链自组装过程中疏水苯皮层内的超分子排斥作用。
• Wechselwirkungen in Molekülkristallen, 174 [1, 2]. Kristallzüchtung und Strukturbestimmung verschiedenartig Methyl-substituierter Imidodiphosphorsäuretetraphenylester / Interaction in Molecular Crystals, 174 [1, 2]. Crystal Growth and Structure Determination of Differently Methyl-Substituted Tetraphenyl Imidodiphosphates
  作者：Hans Bock、Erik Heigel

  DOI：10.1515/znb-2001-0604

  日期：2001.6.1

  Four differently methyl-substituted tetraphenyl imidodiphosphates [(H₃C)nC₆H_5-n]₂PO-NH-PO[C₆H_5-n(C₃)_n] (n = 1, 2), i. e. the 4-, 3,4-, 3,5-and 2,3-derivatives, have been crystallized and their structures determined to gain information on the spatial requirements as ligands in the corresponding cesium salts. According to the packing coefficients calculated from the structural data, they increase in the sequence 4<3,5<3,4<2,3. The most perturbed structural motif is the hydrogen bonded, eight-membered of each the dimer subunits.

  摘要 四种不同甲基取代的四苯基亚磷酸酰胺[(H₃C)nC₆H_5-n]₂PO-NH-PO[C₆H_5-n(C₃)_n] (n = 1, 2)，即4-，3,4-，3,5-和2,3-衍生物，已结晶并确定了它们的结构，以获得有关它们作为相应铯盐中配体的空间要求的信息。根据从结构数据计算出的堆积系数，它们的增加顺序为4<3,5<3,4<2,3。最受扰动的结构基元是每个二聚体亚单位的氢键成键的八元环。