| 428500-17-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 428500-17-8
• 化学式: C₁₃H₁₁O*Tl
• 分子量: 387.613
• InChiKey: PMEMQXGHEPGDSJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.76
• 重原子数：
  15.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  23.06
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  、 (N,N'-bis(trimethylsilyl)benzamidinate))2FeCl 以 四氢呋喃 为溶剂， 以59%的产率得到(N,N'-bis(trimethylsilyl)benzamidinate))2Fe(OCH(C6H5)2)
  参考文献：
  名称：

  Mechanistic Comparison of Cyclic Ester Polymerizations by Novel Iron(III)−Alkoxide Complexes:  Single vs Multiple Site Catalysis

  摘要：

  The complexes Fe-2(OCHPh2)(6) and L2FeOR (R = Et or CHPh2, L = N,N'-bis(trimethylsilyl)-benzamidinate) were structurally characterized, and comparative studies of the behavior of those compounds comprising the same alkoxide (Ph2HCO-) in polymerizations of epsilon-caprolactone (CL) and D,L-lactide (LA) were performed. Both Fe-2(OCHPh2)(6) and L2FeOCHPh2 are effective polymerization catalysts, as reflected by molecular weight control, polydispersities, and end group analysis, but the diiron complex generally exhibits greater polymerization control, particularly for CL. Kinetic investigations of the polymerization of CL revealed the same first-order dependence on [CL] for both catalysts, but different orders in [catalyst] that signified a distinct contrast in mechanism. Analysis that invoked the presence of a termination-causing impurity at low concentration yielded a first-order dependence on [Fe-2(OCHPh2)(6)], but the order in [L2FeOCHPh2] was found to be one-half, This fractional dependence was interpreted by using a model of active chain aggregation. Comparison of the derived propagation rate constants (k(prop)) revealed a similar to50-fold greater value for the diiron complex compared to the single site mononuclear compound. Implications of these findings for understanding cyclic ester polymerization mechanisms and catalyst design are discussed.

  DOI：

  10.1021/ja012689t
• 作为产物：
  描述：

  二苯甲醇 、 thallium (I) ethoxide 以 四氢呋喃 、 正戊烷 为溶剂， 以91%的产率得到
  参考文献：
  名称：

  Mechanistic Comparison of Cyclic Ester Polymerizations by Novel Iron(III)−Alkoxide Complexes:  Single vs Multiple Site Catalysis

  摘要：

  The complexes Fe-2(OCHPh2)(6) and L2FeOR (R = Et or CHPh2, L = N,N'-bis(trimethylsilyl)-benzamidinate) were structurally characterized, and comparative studies of the behavior of those compounds comprising the same alkoxide (Ph2HCO-) in polymerizations of epsilon-caprolactone (CL) and D,L-lactide (LA) were performed. Both Fe-2(OCHPh2)(6) and L2FeOCHPh2 are effective polymerization catalysts, as reflected by molecular weight control, polydispersities, and end group analysis, but the diiron complex generally exhibits greater polymerization control, particularly for CL. Kinetic investigations of the polymerization of CL revealed the same first-order dependence on [CL] for both catalysts, but different orders in [catalyst] that signified a distinct contrast in mechanism. Analysis that invoked the presence of a termination-causing impurity at low concentration yielded a first-order dependence on [Fe-2(OCHPh2)(6)], but the order in [L2FeOCHPh2] was found to be one-half, This fractional dependence was interpreted by using a model of active chain aggregation. Comparison of the derived propagation rate constants (k(prop)) revealed a similar to50-fold greater value for the diiron complex compared to the single site mononuclear compound. Implications of these findings for understanding cyclic ester polymerization mechanisms and catalyst design are discussed.

  DOI：

  10.1021/ja012689t