Ti17(μ4-O)4(μ3-O)16(μ2-O)4(isonicotinate)4(isopropanolate)16 | 1217310-50-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: Ti17(μ4-O)4(μ3-O)16(μ2-O)4(isonicotinate)4(isopropanolate)16
• 英文别名: Ti17(μ4-O)4(μ3-O)16(μ2-O)4(INA)4(OiPr)16；Oxygen(2-);propan-2-olate;pyridine-4-carboxylate;titanium(4+)
• CAS: 1217310-50-3
• 化学式: C₇₂H₁₂₈N₄O₄₈Ti₁₇
• 分子量: 2631.77
• InChiKey: CZIPVZBKYHDKOP-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -9.03
• 重原子数：
  141
• 可旋转键数：
  20
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  605
• 氢给体数：
  0
• 氢受体数：
  52

反应信息

• 作为产物：
  描述：

  异烟酸 、 Ti17(μ4-O)4(μ3-O)16(μ2-O)4(isopropanolate)20 以 甲苯 为溶剂， 生成 Ti17(μ4-O)4(μ3-O)16(μ2-O)4(isonicotinate)4(isopropanolate)16
  参考文献：
  名称：

  The Crystalline Nanocluster Phase as a Medium for Structural and Spectroscopic Studies of Light Absorption of Photosensitizer Dyes on Semiconductor Surfaces

  摘要：

  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.

  DOI：

  10.1021/ja909600w