Ti2(μ2-O,O':O'-pyrocatecholate)2(isopropanolate)4(isopropanol)2 | 881426-83-1

• 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: Ti2(μ2-O,O':O'-pyrocatecholate)2(isopropanolate)4(isopropanol)2
• 英文别名: Ti2(cat)2(OiPr)4(HOiPr)2；Benzene-1,2-diolate;propan-2-ol;propan-2-olate;titanium(4+)
• CAS: 881426-83-1
• 化学式: C₃₀H₅₂O₁₀Ti₂
• 分子量: 668.497
• InChiKey: DYDFJAXODUNWNH-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -0.54
• 重原子数：
  42
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  225
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  titanium(IV) isopropylate 、 邻苯二酚 以 二氯甲烷 为溶剂， 以99%的产率得到Ti2(μ2-O,O':O'-pyrocatecholate)2(isopropanolate)4(isopropanol)2
  参考文献：
  名称：

  新的芳氧基钛（IV）的合成，X射线结构及其在ε-己内酯开环聚合中的应用。

  摘要：

  制备了一系列儿茶酚酸钛，并通过单晶X射线衍射研究对其进行了表征。通过1当量的配体与Ti（OiPr）4的反应合成配合物1a-7a。固态都是二聚体，其中邻苯二酚在两个钛中心之间架桥。已经研究了配体的电子（硝基和甲氧基）和空间（叔丁基）作用。通过使2当量的配体与Ti（OiPr）4反应来合成配合物1b。再次观察到具有相同桥联配体和末端邻苯二酚部分的二聚体。所有配合物在每个钛中心都包含配位的2-丙醇配体，从而形成伪八面体金属中心。测试所有复合物的ε-己内酯的开环聚合以提供聚己内酯（PCL）。在室温下获得合理的收率（最高79％），并且观察到所生产的PCL的分子量分布窄（1.13-1.27）。发现活性最高的复合物是复合物1a，其中含有未取代的邻苯二酚配体。

  DOI：

  10.1021/ic051708n

文献信息

• The Crystalline Nanocluster Phase as a Medium for Structural and Spectroscopic Studies of Light Absorption of Photosensitizer Dyes on Semiconductor Surfaces
  作者：Jason B. Benedict、Philip Coppens

  DOI：10.1021/ja909600w

  日期：2010.3.10

  The crystalline nanocluster phase, in which nanoscale metal oxide clusters are self-assembled in three-dimensional periodic arrays, is described. The crystalline assembly of nanoparticles functionalized with technologically relevant ligands offers the opportunity to obtain unambiguous structural information that can be combined with theoretical calculations based on the known geometry and used to interpret spectroscopic and other information. A series of Ti/O clusters up to similar to 2.0 nm in diameter have been synthesized and functionalized with the adsorbents catechol and isonicotinic acid. Whereas the isonicotinate is always adsorbed in a bridging monodentate mode, four different adsorption modes of catechol have been identified. The particles show a significantly larger variation of the Ti-O distances than observed in the known TiO2 phases and exhibit both sevenfold overcoordination and five- and fourfold undercoordination of the Ti atoms. Theoretical calculations show only a moderate dependence of the catecholate net charge on the geometry of adsorption. All of the catechol-functionalized clusters have a deep-red color due to penetration of the highest occupied catechol levels into the band gap of the Ti/O particles. Spectroscopic measurements of the band gap of the Ti-17 cluster are in good agreement with the theoretical values and show a blue shift of similar to 0.22 eV relative to those reported for anatase nanoparticles.