[Re(4,4′-dichloro-2,2′-bipyridine)Cl(CO)₃] | 126205-15-0

• 英文名称: [Re(4,4′-dichloro-2,2′-bipyridine)Cl(CO)₃]
• 英文别名: fac-(4,4'-dichloro-2,2'-bipyridine)chlororhenium(I)(CO)3；4,4’-dichloro-2,2’-bipyridine rhenium tricarbonyl chloride
• CAS: 126205-15-0
• 化学式: C₁₃H₆Cl₃N₂O₃Re
• 分子量: 530.768
• InChiKey: QWRXTXARXBOGCW-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  [Re(4,4′-dichloro-2,2′-bipyridine)Cl(CO)₃] 、 silver trifluoromethanesulfonate 以 二氯甲烷 为溶剂， 生成 [Re(CO)3(4,4'-dichloro-2,2’-bipyridine)(trifluoromethanesulfonate)]
  参考文献：
  名称：

  氢化rh的光解形成氢气–机理和计算研究† ‡

  摘要：

  4,4'-双取代的2,2'-联吡啶fac -Re（bpy）（CO）3 H衍生物的光解产生化学计量的H 2气体。产生速率的变化很大，取决于具有卤代取代基的二取代联吡啶（bpy）的电子性质，从而提高了速率。与B3LYP几何优化DFT建模研究沿着同位素标记研究，导致二聚体重的Re（η表示涉及重新-H-Re的桥接复杂的机构2 -H 2）状态之前解离H至2种气体。

  DOI：

  10.1039/c9dt03364e
• 作为产物：
  描述：

  五羰基氯铼(I) 、 4,4'-二氯-2,2'-联吡啶 以 甲苯 为溶剂， 反应 2.0h， 以74%的产率得到[Re(4,4′-dichloro-2,2′-bipyridine)Cl(CO)₃]
  参考文献：
  名称：

  ReI 三羰基复合物作为 SARS-CoV-2 主要半胱氨酸蛋白酶的协调共价抑制剂

  摘要：

  自爆发以来，严重急性呼吸系统综合症冠状病毒 2 (SARS-CoV-2) 影响了生活质量，并导致全世界数十万人丧生。鉴于其在全球的传播和死亡率，迫切需要能够对抗这种疾病的新疗法。迄今为止，3-胰凝乳蛋白酶样蛋白酶（3CL pro ）也被称为主要蛋白酶，被认为是最重要的药理学靶点之一。绝大多数研究的 3CL前体抑制剂都是有机非共价结合剂。在此，建议使用无机配位共价结合剂来减弱蛋白酶的活性。 Re 三羰基复合物被鉴定为 3CL pro的协调共价酶抑制。初步研究表明 3CL pro对几种人类蛋白酶具有选择性抑制作用。这项研究首次展示了金属配合物作为 3CL半胱氨酸蛋白酶抑制剂的例子。

  DOI：

  10.1002/anie.202016768

文献信息

• Hino, Janel K.; Della Ciana, Leopoldo; Dressick, Walter J., Inorganic Chemistry, 1992, vol. 31, # 6, p. 1072 - 1080
  作者：Hino, Janel K.、Della Ciana, Leopoldo、Dressick, Walter J.、Sullivan, B. Patrick

  DOI：——

  日期：——
• Photophysical properties of polypyridyl carbonyl complexes of rhenium(I)
  作者：Laura A. Worl、Rich Duesing、Pingyun Chen、Leopoldo Della Ciana、Thomas J. Meyer

  DOI：10.1039/dt9910000849

  日期：——

  The photophysical properties of the metal to ligand charge transfer (m.l.c.t.) excited states of the complexes [Re(4,4'-X2-bipy)(CO)3Cl] (X = NH2, NEt2, NHCOCH3, OCH3, CH3, H, Ph, Cl, CO2Et or NO2, bipy = bipyridine) vary systematically as the substituent X is varied. For the cases where m.l.c.t. states are lowest lying a quantitative correlation exists between In(k(nr) x 1 s)(k(nr) is the rate constant for nonradiative decay) and the Franck-Condon factor calculated from parameters obtained by emission spectral fitting. The solvent reorganizational energy for [Re(bipy)(CO)3Cl] has been determined to be 1100 cm-1 in EtOH-MeOH (4:1 v/v) and 650 cm-1 in 2-methyltetrahydrofuran by a temperature dependent bandwidth study. Based on a comparative analysis of properties with related polypyridyl complexes of Ru parallel-to and Os parallel-to it has been concluded that: (1) the extent of distortion at the 4,4'-X2-bipy acceptor ligand correlates with the energy gap between the excited and ground states; these results are in agreement with an earlier correlation found for polypyridyl complexes of Os parallel-to; (2) the unusually large Stokes shift and the broadening of the vibronic components in absorption and emission spectra arise from a combination of increased solvent reorganizational energies and greater distortions in the low-frequency modes between the excited and ground states; and (3) the relatively short lifetimes for the complexes of Re(I) have as a major contributing factor the participation of a nu-(CO) mode at ca. 2020-2040 cm-1 as an energy acceptor in non-radiative decay.