δ,λ-Zn(phen)3(2+) | 82660-11-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 菲咯啉
• 英文名称: δ,λ-Zn(phen)3(2+)
• 英文别名: [Zn(1,10-phenanthroline)3](2+)；ZINC;1,10-phenanthroline；zinc;1,10-phenanthroline
• CAS: 82660-11-5
• 化学式: C₃₆H₂₄N₆Zn
• 分子量: 606.017
• InChiKey: QCFQAGJPAGZZIA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.35
• 重原子数：
  43
• 可旋转键数：
  0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  77.3
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  δ,λ-Zn(phen)3(2+) 、 Mn^V(O)(TBP₈Cz) 以 not given 为溶剂， 以0%的产率得到Mn(IV)OZn(TBP8Cz)(2+)
  参考文献：
  名称：

  Valence Tautomerism in a High-Valent Manganese–Oxo Porphyrinoid Complex Induced by a Lewis Acid

  摘要：

  Addition of the Lewis acid Zn2+ to (TBP(8)Cz)Mn-V(O) induces valence tautomerization, resulting in the formation of [(TBP(8)Cz(+center dot))Mn-IV(O)-Zn2+]. This new species was characterized by UV-vis, EPR, the Evans method, and H-1 NMR and supported by DFT calculations. Removal of Zn2+ quantitatively restores the starting material. Electron-transfer and hydrogen-atom-transfer reactions are strongly influenced by the presence of Zn2+.

  DOI：

  10.1021/ja304609n
• 作为产物：
  描述：

  1,10-菲罗啉 、 zinc tetrafluoroborate 以 水 、 乙腈 为溶剂， 生成 δ,λ-Zn(phen)3(2+)
  参考文献：
  名称：

  通过DFT从新的实验数据库中改进的红外光谱预测

  摘要：

  这项工作旨在改进使用DFT方法计算气相阳离子红外光谱的方法。十种Zn和Ru有机金属配合物的实验IRMPD光谱已用于为900-2000 cm-1范围内的64种振动模式提供参考数据。已通过五个DFT功能和三个基础集评估了为这些频段预测的IR振动频率的准确性。功能包括流行的B3LYP和M06-2X氢化物以及范围分离的杂种（RSH）CAM-B3LYP，LC-BLYP和wB97X-D。B3LYP的最佳平均绝对误差（MAE）和均方根误差（RMSE）值分别为7.1和9.6 cm-1，而最佳的RSH功能wB97X-D分别为12.8和16.6 cm-1。使用线性相关而不是比例因子可以显着提高所有功能的预测准确性。

  DOI：

  10.1002/chem.201700340

文献信息

• Spectral differences between enantiomeric and racemic tris(bipyridine)ruthenium(II) on layered clays: probable causes
  作者：Prashant V. Kamat、K. R. Gopidas、Tulsi Mukherjee、Vishwas Joshi、Dilip Kotkar、Vinit S. Pathak、Pushpito K. Ghosh

  DOI：10.1021/j100177a074

  日期：1991.11

  The preferential self-annihilation (static and dynamic) of DELTA,LAMBDA-Ru(bpy)3(2+*) over DELTA- or LAMBDA-Ru(bpy)3(2+*) is reported for aqueous dispersions of sodium hectorite lightly loaded with the Ru(II) chelate and subjected to pulsed laser excitation. By varying the loading level over a factor of ca. 60, it is also shown that racemate emission falls off sharply with increased loading whereas emission from the enantiomeric adsorbate remains more nearly constant. The decrease in luminescence yield of racemate with increased loading is mainly associated with an attenuation in the peak emission intensity, I(0), as found from time-resolved measurements. It is proposed, based on these studies, that clays offer both quenching and nonquenching sites for sorption and that DELTA,LAMBDA-Ru(bpy)3(2+) prefers the latter at low loadings, the ions being clustered within such regions. Enantiomeric Ru(bpy)3(2+), on the other hand, is more randomly distributed over the sites. The above model also permits rationalization of (i) observed changes in emission intensity with time, (ii) anomalies in the relative emission yields of Ru(bpy)3(2+*) and Ru(phen)3(2+*), and (iii) the effect of Zn(phen)3(2+) on emission. Finally, differences in binding modes of enantiomeric and racemic chelate forms also induced differences in the flocculation trends of dispersed clays, the effects being most prominent for freshly prepared ruthenium(II) montmorillonite.
• The association of optically active ions. 2. The Pfeiffer-active system tris(1,10-phenanthroline)zinc(II) with adenosine 5'-monophosphate and related compounds
  作者：Clifford Ching-Yu Lee、Paul Hemmes

  DOI：10.1021/ic50204a040

  日期：1980.2
• Improved Infrared Spectra Prediction by DFT from a New Experimental Database
  作者：Madanakrishna Katari、Edith Nicol、Vincent Steinmetz、Guillaume van der Rest、Duncan Carmichael、Gilles Frison

  DOI：10.1002/chem.201700340

  日期：2017.6.22

  16.6 cm-1 respectively. Using linear correlations instead of scaling factors improves the prediction accuracy significantly for all functionals. Experimental and computed spectra for a single complex can show significant differences even when the molecular structure is calculated correctly, and a means of defining confidence limits for any given computed structure is also provided.

  这项工作旨在改进使用DFT方法计算气相阳离子红外光谱的方法。十种Zn和Ru有机金属配合物的实验IRMPD光谱已用于为900-2000 cm-1范围内的64种振动模式提供参考数据。已通过五个DFT功能和三个基础集评估了为这些频段预测的IR振动频率的准确性。功能包括流行的B3LYP和M06-2X氢化物以及范围分离的杂种（RSH）CAM-B3LYP，LC-BLYP和wB97X-D。B3LYP的最佳平均绝对误差（MAE）和均方根误差（RMSE）值分别为7.1和9.6 cm-1，而最佳的RSH功能wB97X-D分别为12.8和16.6 cm-1。使用线性相关而不是比例因子可以显着提高所有功能的预测准确性。
• Valence Tautomerism in a High-Valent Manganese–Oxo Porphyrinoid Complex Induced by a Lewis Acid
  作者：Pannee Leeladee、Regina A. Baglia、Katharine A. Prokop、Reza Latifi、Sam P. de Visser、David P. Goldberg

  DOI：10.1021/ja304609n

  日期：2012.6.27

  Addition of the Lewis acid Zn2+ to (TBP(8)Cz)Mn-V(O) induces valence tautomerization, resulting in the formation of [(TBP(8)Cz(+center dot))Mn-IV(O)-Zn2+]. This new species was characterized by UV-vis, EPR, the Evans method, and H-1 NMR and supported by DFT calculations. Removal of Zn2+ quantitatively restores the starting material. Electron-transfer and hydrogen-atom-transfer reactions are strongly influenced by the presence of Zn2+.