bis(m-trifluoromethylphenyl)dithiophosphinic acid | 1013405-91-8

• 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: bis(m-trifluoromethylphenyl)dithiophosphinic acid
• 英文别名: Bis(m-trifluoromethylphenyl) dithiophosphinic acid；sulfanyl-sulfanylidene-bis[3-(trifluoromethyl)phenyl]-λ5-phosphane
• CAS: 1013405-91-8
• 化学式: C₁₄H₉F₆PS₂
• 分子量: 386.322
• InChiKey: XGXMUIRFFCDMAG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  33.1
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  nickel(II) chloride hexahydrate 、 bis(m-trifluoromethylphenyl)dithiophosphinic acid 以 二氯甲烷 、 水 为溶剂， 以35%的产率得到bis[bis(m-trifluoromethylphenyl)dithiophosphinato]nickel(II)
  参考文献：
  名称：

  Probing Ni[S₂PR₂]₂ Electronic Structure to Generate Insight Relevant to Minor Actinide Extraction Chemistry

  摘要：

  A method to evaluate the electronic structure of minor actinide extractants is described. A series of compounds containing effective and ineffective actinide extractants (dithiophosphinates, S2PR2-) bound to a common transition metal ion (Ni2+) was analyzed by structural, spectroscopic, and theoretical methods. By using a single transition metal that provides structurally similar compounds, the metal contributions to bonding are essentially held constant so that subtle electronic variations associated with the extracting ligand can be probed using UV-vis spectroscopy. By comparison, it is difficult to obtain similar information using analogous techniques with minor actinide and lanthanide complexes. Here, we demonstrate that this approach, supplemented with ground state and time-dependent density functional theory, provides insight for understanding why high separation factors are reported for the extractant HS2P(o-CF3C6H4)(2), while lower values are reported and anticipated for other HS2PR2 derivatives (R = C6H5, p-CF3C6H4, m-CF3C6H4). The implications of these results for correlating electronic structure with the selectivity of HS2PR2 extractants are discussed.

  DOI：

  10.1021/ic3001587
• 作为产物：
  描述：

  bis(α,α,α-trifluoro-3-tolyl)phosphine 在 盐酸 、 sulfur 作用下， 以 乙醚 、 水 、 甲苯 为溶剂， 生成 bis(m-trifluoromethylphenyl)dithiophosphinic acid
  参考文献：
  名称：

  与次要act系元素萃取过程有关的二硫代次膦酸酯配体的NMR光谱和结构表征

  摘要：

  烷基和芳基取代的合成路线 二硫代次膦酸酯 含非配位盐 PPH 4 +报告了抗衡阳离子。通常，这些化合物可以通过多步方法制备，该步骤从仲膦的反应开始，即 HPR 2，具有两个等价的元素S。 膦然后将S插入到H–P键中。该方法用于合成一系列已充分表征的二硫代次膦酸，即HS 2 P（p -CF 3 C 6 H 4）2， HS 2 P（m -CF 3 C 6 H 4）2， HS 2 P（o -MeC 6 H 4）2 和 HS 2 P（o -MeOC 6 H 4）2。尽管发现插入步骤比氧化反应要慢得多，但是形成了（NH 4）S 2 PR 2 从 HPSR 2 加入后迅速发生 NH 4羟基。随后的阳离子交换反应易于进行PPh 4氯 在 水在空气和环境条件下，可提供分析纯的 [PPh 4 ] [S 2 PR 2 ] （R = 对-CF 3 C 6 H 4， m -CF 3 C 6 H 4， o -CF 3

  DOI：

  10.1039/c1dt11637a

文献信息

• NMR spectroscopy and structural characterization of dithiophosphinate ligands relevant to minor actinideextraction processes
  作者：Scott R. Daly、John R. Klaehn、Kevin S. Boland、Stosh A. Kozimor、Molly M. MacInnes、Dean R. Peterman、Brian L. Scott

  DOI：10.1039/c1dt11637a

  日期：——

  Synthetic routes to alkyl and aryl substituted dithiophosphinate salts that contain non-coordinating PPh4+ counter cations are reported. In general, these compounds can be prepared via a multi-step procedure that starts with reacting secondary phosphines, i.e. HPR2, with two equivalents of elemental S. The synthetic transformation proceeds by oxidation of the phosphine followed by insertion of S into

  烷基和芳基取代的合成路线 二硫代次膦酸酯 含非配位盐 PPH 4 +报告了抗衡阳离子。通常，这些化合物可以通过多步方法制备，该步骤从仲膦的反应开始，即 HPR 2，具有两个等价的元素S。 膦然后将S插入到H–P键中。该方法用于合成一系列已充分表征的二硫代次膦酸，即HS 2 P（p -CF 3 C 6 H 4）2， HS 2 P（m -CF 3 C 6 H 4）2， HS 2 P（o -MeC 6 H 4）2 和 HS 2 P（o -MeOC 6 H 4）2。尽管发现插入步骤比氧化反应要慢得多，但是形成了（NH 4）S 2 PR 2 从 HPSR 2 加入后迅速发生 NH 4羟基。随后的阳离子交换反应易于进行PPh 4氯 在 水在空气和环境条件下，可提供分析纯的 [PPh 4 ] [S 2 PR 2 ] （R = 对-CF 3 C 6 H 4， m -CF 3 C 6 H 4， o -CF 3
• Probing Ni[S₂PR₂]₂ Electronic Structure to Generate Insight Relevant to Minor Actinide Extraction Chemistry
  作者：Scott R. Daly、Jason M. Keith、Enrique R. Batista、Kevin S. Boland、Stosh A. Kozimor、Richard L. Martin、Brian L. Scott

  DOI：10.1021/ic3001587

  日期：2012.7.16

  A method to evaluate the electronic structure of minor actinide extractants is described. A series of compounds containing effective and ineffective actinide extractants (dithiophosphinates, S2PR2-) bound to a common transition metal ion (Ni2+) was analyzed by structural, spectroscopic, and theoretical methods. By using a single transition metal that provides structurally similar compounds, the metal contributions to bonding are essentially held constant so that subtle electronic variations associated with the extracting ligand can be probed using UV-vis spectroscopy. By comparison, it is difficult to obtain similar information using analogous techniques with minor actinide and lanthanide complexes. Here, we demonstrate that this approach, supplemented with ground state and time-dependent density functional theory, provides insight for understanding why high separation factors are reported for the extractant HS2P(o-CF3C6H4)(2), while lower values are reported and anticipated for other HS2PR2 derivatives (R = C6H5, p-CF3C6H4, m-CF3C6H4). The implications of these results for correlating electronic structure with the selectivity of HS2PR2 extractants are discussed.