(13)C-potassium selenocyanate | 35331-37-4

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: (13)C-potassium selenocyanate
• CAS: 35331-37-4
• 化学式: CNSe*K
• 分子量: 145.065
• InChiKey: KYEKHFSRAXRJBR-YTBWXGASSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.36
• 重原子数：
  4.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  23.79
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  Na[Ru(2,6-bis(1-methylbenzimidazol-2-yl)pyridine)(2,2'-bipyridine-4,4'-dicarboxylate)I] 、 (13)C-potassium selenocyanate 以 氘代甲醇 为溶剂， 生成 [Ru(2,6-bis(1-methylbenzimidazol-2-yl)pyridine)(4,4'-dicarboxylato-2,2'-bipyridine)((13)CN)](1-)
  参考文献：
  名称：

  Ruthenium(II) Charge-Transfer Sensitizers Containing 4,4‘-Dicarboxy-2,2‘-bipyridine. Synthesis, Properties, and Bonding Mode of Coordinated Thio- and Selenocyanates

  摘要：

  The synthesis and properties of several complexes of Ru(II) containing 4,4'-dicarboxy-2,2'-bipyridine (dcbpyH(2)), 2,6-bis(1-methylbenzimidazol-2-yl)pyridine (bmipy), or 2,6-bis(1-methylbenzimidazol-2-yl)-4-phenylpyridine (ph-bmipy), and monodentate ligands (X(-) = Cl-, I-, NCS-, NCSe-, CN-) are reported. The introduction of the ambident ligands X(-) = NCS-, NCSe-, and CN- into the coordination sphere of [Ru(bmipy)(dcbpy)I](-) and cis-Ru(dcbpyH(2))(2)Cl-2 has been studied in situ via H-1 and C-13 NMR spectroscopy using C-13-enriched ligands X(-). Introduction of thiocyanate and selenocyanate initially yields the two possible linkage isomers in comparable amounts; prolonged reaction time converts the S-bound isomer and the Se-bound isomer to the N-bound isomers. The isoselenocyanate complex decomposes rapidly, yielding the cyano complex under loss of Se. The N-bound isothiocyanato complex K[Ru(bmipy)(dcbpy)(NCS)] was found to be an efficient sensitizer for nanocrystalline TiO2; the incident monochromatic photon-to-current efficiency (IPCE) is nearly quantitative at 520 nm. Introduction of a phenyl group in the 4-position of the 2,6-bis(1-methylbenzimidazol-2-yl)pyridine ligand gives a red-shifted absorption maximum for the corresponding phenylated K[Ru(ph-bmipy)(dcbpy)(NCS)] complex with an increased molar absorption coefficient for the MLCT maximum at 508 nm. At longer wavelengths above 620 nm, phenyl substitution does not enhance the absorption coefficients of the complex. Compared to that of K[Ru(bmipy)(dcbpy)(NCS)], the performance of the phenylated complex is reduced in a solar cell due to lower IPCE values. The visible spectra of the halide complexes K[Ru(bmipy)(dcbpy)X] (X(-) = Cl-, I-) show enhanced red response, but the complexes exhibit strongly reduced overall IPCE values. A comparison of the complexes to cis-Ru(dcbpyH(2))(2)(NCS)(2) is presented. Possible strategies for the design of more efficient sensitizers are discussed.

  DOI：

  10.1021/ic9515665