La[P(O)(PhNH)(NC4H8O)2]2Cl3(H2O)2 | 1238844-16-0

• 英文名称: La[P(O)(PhNH)(NC4H8O)2]2Cl3(H2O)2
• CAS: 1238844-16-0
• 化学式: C₂₈H₄₈Cl₃LaN₆O₈P₂
• 分子量: 903.937
• InChiKey: JPMMRXBAGHPBJA-UHFFFAOYSA-K

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

• 作为产物：
  描述：

  氯化镧水合物 、 P,P-di-4-morpholinyl-N-phenylphosphinic amide 以 乙腈 为溶剂， 以65%的产率得到La[P(O)(PhNH)(NC4H8O)2]2Cl3(H2O)2
  参考文献：
  名称：

  High-coordinated lanthanum(III) complexes with new mono- and bidentate phosphoryl donors; spectroscopic and structural aspects

  摘要：

  Monodentate and bidentate ligands PhNHP(O)(NC4H8O)(2) (1) and PhC(O) NHP(O)(NH(tert-C4H9))(2) (2) were used to prepare new 7, 9 and 10-coordinated lanthanum(III) complexes; La(1)(2)Cl-3(H2O)(2) (3), La(1)(2)(NO3))(3)H2O center dot La(1)(2)(NO3)(3)CH3CN (4) and La(2)(2)(NO3)(3) (5), respectively. Crystallization of compound 2 in CH3OH:CH3CN leads to one conformer in contrast to the crystallization result from CHCl3:n-C7H16 (two conformers). Compound 4 contains two independent nine-coordinated La(III) complexes that are different in the solvated molecules (H2O and CH3CN). Some structural and electronic perturbations in coordinated ligand were occurred upon complexation, that are confirmed by increase of (2)J(PH), (3)J(PH) and (6)J(PH) coupling constants from the free ligand 1 to complexes 3 and 4. The steric repulsions in the first coordination sphere of La3+ ion, metal-ligand (M-L) binding strength and P=O stretching frequency are very influenced by changing the counter ion from Cl- to NO3-. Comparing the X-ray crystallography data of free ligand 2 with bis-chelated complex 5, it is found that the phosphoryl group is more reactive than carbonyl counterpart. A blue shift of the m(N-H) vibration is observed in line with the weakening of the hydrogen bond from N-H center dot center dot center dot O Phosphoryl in 1 to N-H center dot center dot center dot Cl in 3. Three dimensional butterfly-shape structures are seen in the unit cell of complex 3, which are produced by O-Water-H center dot center dot center dot O-Morpholine hydrogen bonds. (C) 2010 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2010.03.064