mer-[Re(p-NC₆H₄CH₃)Br₃(PPh₃)₂] | 1245575-84-1

• 英文名称: mer-[Re(p-NC₆H₄CH₃)Br₃(PPh₃)₂]
• 英文别名: mer-[Re(p-NTol)Br₃(PPh₃)₂]；[Re(p-methylphenylimido)Br3(triphenylphosphine)2]；[Re(p-tolylimido)Br3(triphenylphosphine)2]；Re(p-NC6H4CH3)Br3(PPh3)2
• CAS: 1245575-84-1
• 化学式: C₄₃H₃₇Br₃NP₂Re
• 分子量: 1055.64
• InChiKey: IHRGZMWLADFDJU-UHFFFAOYSA-K

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：

  mer-[Re(p-NC₆H₄CH₃)Br₃(PPh₃)₂] 、 紫外线吸收剂 UV-P 以 乙腈 为溶剂， 反应 4.0h， 以80%的产率得到trans-(Br,Br)-[Re(p-NTol)Br₂(2-(2-hydroxy-5-methylphenyl)benzotriazole)(PPh₃)]
  参考文献：
  名称：

  对苯二甲酰亚胺rh（v）与酚盐基配体的配合物：叔丁基过氧化氢的合成，X射线研究和催化活性†

  摘要：

  的反应中聚体- [重（p -NTol）X 3（PPH 3）2 ]（X =氯，溴）与螯合基酚配体（2-（2-羟基-5-甲基苯基）苯并三唑（HL 1） ，2-（2-羟苯基）苯并噻唑（HL 2）或2-（2-羟苯基）苯并恶唑（HL 3））提供了一系列对-甲苯基rh（V）配合物顺-或反-（X，X）- [Re（p -NTol）X 2（L）（PPh 3）]· y MeCN（其中X = Cl，Br; L = L 1，L 2，L 3并且y = 0–2）和[Re（p -NTol）X（L）（PPh 3）2 ] Z· p PPh 3（其中X = Cl，Br; Z = ReO 4，PF 6； L = L 1，L 2，L 3和p = 0或1）。所报告的化合物通过元素分析，FT-IR，NMR（1 H，13 C和31 P）和X射线晶体学进行表征。有趣的是，[Re（p -NTol）Cl 2（L 1）（PPh 3）]·MeCN（1）和[Re（p-NTol）Cl

  DOI：

  10.1039/c5dt03598h
• 作为产物：
  描述：

  乙烷,三氯氟- 、 oxotribromobis(triphenylphosphine)rhenium(V) 以 苯 为溶剂， 生成 mer-[Re(p-NC₆H₄CH₃)Br₃(PPh₃)₂]
  参考文献：
  名称：

  p-Tolylimido rhenium(V) complexes – Synthesis, X-ray studies, spectroscopic characterization and DFT calculations

  摘要：

  The p-tolylimido rhenium(V) complexes [Re(p-NC6H4CH3)X-3(EPh3)(2)] (X = Cl, Br; E = As, P) and [Re(p-NC6H4CH3)Cl-2(hmpbta)(PPh3)]center dot MeCN have been synthesized and characterized spectroscopically and structurally. The electronic spectra of [Re(p-NC6H4CH3)Cl-3(PPh3)(2)] and [Re(P-NC6H4CH3)Cl-2(hmpbta)(PPh3)](Hhmpbta-2-(2'-hydroxy-5'-methylPhenyl)benzotriazole) were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. Additional information about bonding between the rhenium atom and p-tolylimido ligand in the complexes [Re(p-NC6H4CH3)Cl-3(PPh3)(2)] and [Re(p-NC6H4CH3)Cl-2(hmpbta)(PPh3)] was obtained by NBO analysis. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.05.011

文献信息

• p-Tolylimido rhenium(<scp>v</scp>) complexes – synthesis, X-ray studies, spectroscopic characterization, DFT calculations and catalytic activity
  作者：Barbara Machura、Izabela Gryca、Jan Grzegorz Małecki、Francisco Alonso、Yanina Moglie

  DOI：10.1039/c3dt52528g

  日期：——

  the geometry of the imido Re(V) complexes; then, the electronic spectra of the trans and cis isomers of [Re(p-NC6H4CH3)Cl2(py-2-COO)(PPh3)] were investigated at the TDDFT level employing the PBE1PBE functional. Additional information about bonding in the compounds [Re(p-NC6H4CH3)Cl2(py-2-COO)(PPh3)] was obtained by NBO analysis. The catalytic activity of the complexes incorporating the picolinate ligand

  新型对甲苯基ido（V）配合物反式-（Cl，Cl）-[Re（p -NC 6 H 4 CH 3）Cl 2（py-2-COO）（PPh 3）]·MeCN（1a），反式- （氯，Cl）的- [重（p -NC 6 H ^ 4 CH 3）氯2（PY-2-COO）（PPH 3）]（图1b），反式- （溴，溴） - [重（p - NC 6 H 4 CH 3）Br 2（py-2-COO）（PPh 3）]（2），顺式-（Cl，Cl）-[Re（p -NC 6 H 4 CH 3）Cl 2（py-2-COO）（PPh 3）]（3），顺式-（Br，Br ）-[Re（p -NC 6 H 4 CH 3）Br 2（py-2-COO）（PPh 3）]·H 2 O（4），反式-（Cl，Cl）-[Re（p -NC 6 H 4 CH 3）Cl 2（OMe）]（5）和反式合成了-（Br，Br）-[Re（p -NC 6 H 4 CH
• Synthesis, structures and catalytic activity of p-tolylimido rhenium(V) complexes incorporating quinoline-derived ligands
  作者：I. Gryca、B. Machura、Lidia S. Shul’pina、Georgiy B. Shul’pin

  DOI：10.1016/j.ica.2016.04.030

  日期：2017.1

  Abstract p-Tolylimido rhenium(V) complexes, trans-(Cl,Cl)-[Re(p-NC6H4CH3)Cl2(4-MeO-quin-2-COO)(PPh3)] (1), trans-(Br,Br)-[Re(p-NC6H4CH3)Br2(4-MeO-quin-2-COO)(PPh3)]·2MeCN (2), trans-(Cl,Cl)-[Re(p-NC6H4CH3)Cl2(isoquin-1-COO)(PPh3)] (3), trans-(Br,Br)-[Re(p-NC6H4CH3)Br2(isoquin-1-COO)(PPh3)] (4), cis-(Cl,Cl)-[Re(p-NC6H4CH3)Cl2(4-MeO-quin-2-COO)(PPh3)] (5), cis-(Br,Br)-[Re(p-NC6H4CH3)Br2(4-MeO-quin-2-COO)(PPh3)]·MeOH

  摘要对甲苯基lim（V）络合物，反式（Cl，Cl）-[Re（p-NC6H4CH3）Cl2（4-MeO-quin-2-COO）（PPh3）]（1），反式（Br， Br）-[Re（p-NC6H4CH3）Br2（4-MeO-quin-2-COO）（PPh3）]·2MeCN（2），反式-（Cl，Cl）-[Re（p-NC6H4CH3）Cl2（异喹-1-COO）（PPh3）]（3），反式-（Br，Br）-[Re（p-NC6H4CH3）Br2（isoquin-1-COO）（PPh3）]（4），顺式（Cl，Cl ）-[Re（p-NC6H4CH3）Cl2（4-MeO-quin-2-COO）（PPh3）]（5），顺式-（Br，Br）-[Re（p-NC6H4CH3）Br2（4-MeO- quin-2-COO）（PPh3）]·MeOH（6），顺式（Cl，Cl）-[Re（p-NC6H4CH3）Cl2（isoquin
• Synthesis, X-ray studies, spectroscopic characterization and DFT calculations of p-tolylimido rhenium(V) complexes bearing an imidazole-based ligand
  作者：B. Machura、M. Wolff、I. Gryca

  DOI：10.1016/j.poly.2010.10.002

  日期：2011.1

  Novel p-tolylimido rhenium(V) complexes [Re(p-NC6H4CH3)X2(hpb)(PPh3)] and [Re(p-NC6H4CH3)(hpb)2(PPh3)]X (X = Cl, Br) have been obtained in the reactions of [Re(p-NC6H4CH3)X3(PPh3)2] with 2-(2-hydroxyphenyl)-1H-benzimidazole (Hhpb). The compounds were identified by elemental analysis IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structures of the complex [Re(p-NC6H4CH3)Cl2(hpb)(PPh3)]

  新型对甲苯基ido（V）络合物[Re（p-NC 6 H 4 CH 3）X 2（hpb）（PPh 3）]和[Re（p-NC 6 H 4 CH 3）（hpb）2（PPh 3）] [（Re（p-NC 6 H 4 CH 3）X 3（PPh 3）2 ]与2-（2-羟基苯基）-1H-苯并咪唑的反应获得了X（X = Cl，Br）（Hhpb）。通过元素分析IR，UV-Vis光谱和X射线晶体学鉴定了这些化合物。复合物的电子结构[Re（p-NC 6使用密度泛函理论（DFT）计算了H 4 CH 3）Cl 2（hpb）（PPh 3）]和阳离子[Re（p-NC 6 H 4 CH 3）（hpb）2（PPh 3）] +阳离子） 方法。有关在[Re（p-NC 6 H 4 CH 3）Cl 2（hpb）（PPh 3）]和[Re（p-NC 6 H 4 CH 3）（hpb）2（PPh 3）]中结合的其他信息+已通过NBO分析获得。[Re（p-NC
• Novel p-tolylimido rhenium(V) complexes of imidazole-derived ligand – Synthesis, X-ray studies, spectroscopic characterization and DFT calculations
  作者：B. Machura、I. Gryca、M. Wolff

  DOI：10.1016/j.poly.2011.09.006

  日期：2012.1

  Three novel imido rhenium complexes of biologically relevant ligand 2-hydroxymethylbenzimidazole: [Re(P-NC6H4CH3)Cl-2(hmbzim)(PPh3)]center dot CHCl3 (1), [Re(p-NC6H4CH3)Br-2(hmbzim)(PPh3)] (2) and [Re(P-NC6H4CH3)(hmbzim)(2)(PPh3)]ReO4 center dot MeOH (3) have been synthesized and characterized spectroscopically and structurally (by single-crystal X-ray diffraction). The electronic spectra of 1 and 3 were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. Additional information about binding in the complexes 1 and 3 was obtained by NBO analysis, which confirms a linear coordination mode of the p-NC6H4CH3 ligand and triple bond between the rhenium and imido ligand. (C) 2011 Elsevier Ltd. All rights reserved.
• Novel p-tolylimido rhenium(V) complexes incorporating quinoline-2-carboxylate ion – Synthesis, X-ray studies, spectroscopic characterization and DFT calculations
  作者：B. Machura、M. Wolff、I. Gryca

  DOI：10.1016/j.ica.2011.01.013

  日期：2011.5

  Novel p-tolylimido rhenium(V) complexes trans-[Re(p-NC6H4CH3)X-2(quin-2-COO)(PPh3)] and cis-[Re (p-NC6H4CH3)X-2(quin-2-COO)(PPh3)]center dot MeCN have been obtained in the reactions of [Re(p-NC6H4CH3)X-3 (PPh3)(2)] (X = Cl, Br) with quinoline-2-carboxylic acid. The compounds were identified by elemental analysis IR, UV-Vis spectroscopy and X-ray crystallography. The electronic structures of trans-and cis-halide isomers of [Re(p-NC6H4CH3)Cl-2(quin-2-COO)(PPh3)] have been calculated with the density functional theory (DFT) method. Additional information about binding in the compounds [Re(p-NC6H4CH3)Cl-2(quin-2-COO)(PPh3)] with cis- and trans-halide arrangement has been obtained by NBO analysis. The electronic spectra of trans and cis isomers of [Re(p-NC6H4CH3)Cl-2(quin-2-COO)(PPh3)] were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. (C) 2011 Elsevier B.V. All rights reserved.