Ti10O24(isopropoxide)16(3-(4-nitrophenyl)pentane-2,4-dionato)4 | 1377326-33-4

• 英文名称: Ti10O24(isopropoxide)16(3-(4-nitrophenyl)pentane-2,4-dionato)4
• CAS: 1377326-33-4
• 化学式: C₉₂H₁₅₂N₄O₅₆Ti₁₇
• 分子量: 3024.17
• InChiKey: YRROKRMWXHIOGD-UHFFFAOYSA-N

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：

  Ti10O24(isopropoxide)20 、 3-(4-硝基-苯基)-2,4-戊二酮 以 苯 为溶剂， 生成 Ti10O24(isopropoxide)16(3-(4-nitrophenyl)pentane-2,4-dionato)4
  参考文献：
  名称：

  Interfacial Electron Transfer into Functionalized Crystalline Polyoxotitanate Nanoclusters

  摘要：

  Interfacial electron transfer (IET) between a chromophore and a semiconductor nanoparticle is one of the key processes in a dye-sensitized solar cell. Theoretical simulations of the electron transfer in polyoxotitanate nanoclusters Ti17O24(OPri)(20) (Ti-17) functionalized with four p-nitrophenyl acetylacetone (NPA-H) adsorbates, of which the atomic structure has been fully established by X-ray diffraction measurements, are presented. Complementary experimental information showing IET has been obtained by EPR spectroscopy. Evolution of the time-dependent photoexcited electron during the initial 5 fs after instantaneous excitation to the NPA LUMO + 1 has been evaluated. Evidence for delocalization of the excitation over multiple chromophores after excitation to the NPA LUMO + 2 state on a 15 fs time scale is also obtained. While chromophores are generally considered electronically isolated with respect to neighboring sensitizers, our calculations show that this is not necessarily the case. The present work is the most comprehensive study to date of a sensitized semiconductor nanoparticle in which the structure of the surface and the mode of molecular adsorption are precisely defined.

  DOI：

  10.1021/ja301238t