| 123621-64-7

• CAS: 123621-64-7
• 化学式: CF₃O₃S*C₄₄H₄₂IrP₂
• 分子量: 974.055
• InChiKey: VPVQCIYGMAIWLI-JXNOXZOESA-M

反应信息

• 作为反应物：
  描述：

  2,2'-联吡啶 、 在 H₂ 作用下， 以 二氯甲烷 为溶剂， 以82.2%的产率得到(2,2'-bipyridyl)dihydridobis(triphenylphosphine)iridium(III) trifluoromethanesulphonate
  参考文献：
  名称：

  Selective Ion Pairing in [Ir(bipy)H₂(PRPh₂)₂]A (A = PF₆, BF₄, CF₃SO₃, BPh₄, R = Me, Ph):  Experimental Identification and Theoretical Understanding

  摘要：

  NMR studies of the title compounds show that selective tight ion pairing occurs with the anion binding site being located in an intuitively unexpected region of the cation: on the side of the bipyridyl ligand remote from the metal instead of being closest to the metal near the MH2 group. The interaction specificity falls off with increasing anion size. ONIOM (QM/ MM) calculations represent the cation structure very well, and natural population analysis calculations identify the predominant location of the positive charge at the bipyridyl ring carbons that take part in the inter-ring C-C bond (C-2 and C-2 '). This is fully consistent with tight ion pairing near these and the adjacent carbons, C-3 and C-3 '. The electrostatic potential calculated for the cation confirms the location of the preferred binding site.

  DOI：

  10.1021/om010015l