fac-[ReCl(CH₃CN)₂(CO)₃] | 678142-40-0

• 英文名称: fac-[ReCl(CH₃CN)₂(CO)₃]
• CAS: 678142-40-0
• 化学式: C₇H₆ClN₂O₃Re
• 分子量: 387.796
• InChiKey: AXQMCQIBQNMUFY-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：

  fac-[ReCl(CH₃CN)₂(CO)₃] 以 甲苯 为溶剂， 以91%的产率得到{Re2(μ-Cl)2(CO)6(NCMe)2}
  参考文献：
  名称：

  Note: Synthesis of the Dinuclear Halogeno-Bridged Complexes [Re₂(μ-X)₂(CO)₆(CH₃CN)₂], (X = Cl, Br)

  摘要：

  [Re₂(μ-X)₂(CO)₆(NCCH₃)₂] (X = Cl, Br) 这些配合物通过在甲苯中回流fac-[ReX(CO)₃(NCCH₃)₂] 得到高产率地制备。溴衍生物的晶体和分子结构已通过X射线分析确定。分子由两个fac-Re(CO)₃片段通过两个溴原子桥接而成。乙腈分子位于Re₂Br₂平面的上方和下方。

  DOI：

  10.1515/znb-2003-1014
• 作为产物：
  描述：

  五羰基氯铼(I) 生成 fac-[ReCl(CH₃CN)₂(CO)₃]
  参考文献：
  名称：

  Synthesis and characterization of thiosemicarbazone derivatives of 2-chloro-4-hydroxy-benzaldehyde and their rhenium(I) complexes

  摘要：

  N-Thioamide thiosemicarbazone derived of 2-chloro-4-hydroxy-benzaldehyde (R = H, HL1; R = Me, HL2 and R = Ph, HL3) have been prepared and their reaction with fac-[ReX(CO)(3)(CH3CN)(2)] (X = Br, Cl) in chloroform gave the adducts [ReX(CO)(3)(HL)] (1a X = Cl, R = H; 1a' X = Br, R = H; 1b X = Cl, R = CH3: 1b', X = Br, R = CH3; 1c X = Cl, R = Ph: 1c' X = Br, R = Ph) in good yield. Complexes 1a' and 1b' were also obtained by the reaction of HL1 and HL3 with [ReBr(CO)(5)] in toluene.All the compounds have been characterized by elemental analysis, mass spectrometry (FAB), IR and H-1 NMR spectroscopic methods. Moreover, the structures of HL2, HL3 and 1a center dot H2O were also established by X-ray diffraction. In la, the rhenium atom is coordinated by the sulphur and the azomethine nitrogen atoms, forming a five-membered chelate ring, as well as three carbonyl carbon and chloride atoms. The resulting coordination polyhedron can be described as a distorted octahedron.The study of the crystals obtained by slow evaporation of methanol and DMSO solutions of the adducts 1a' and 1b, respectively, showed the formation of dinner structures based on rhenium(I) thiosemicarbazonates [Re-2(L-1)(2)(CO)(6)]center dot 3H(2)O (2a)center dot 3H(2)O and [Re-2(L-2)(2)(CO)(6)]center dot(CH3)(2)SO (2b)center dot 2(CH3)(2)SO. Amounts of these thiosemicarbazonate complexes [Re-2(L)(2)(CO)(6)] (2) were obtained by reaction of the corresponding free ligands with [ReCl(CO)(5)] in dry toluene. In 2a center dot 3H(2)O and 2b center dot 2(CH3)(2)SO the dimer structures are established by Re-S-Re bridges, where S is the thiolate Sulphur from a N,S-bidentate thiosemicarbazonate ligand.In both structures the rhenium coordination sphere is similar; the dimers are in the same diamond Re2S2 face. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.09.002

文献信息

• Synthesis, characterization, reactivity and computational studies of new rhenium(I) complexes with thiosemicarbazone ligands derived from 4-(methylthio)benzaldehyde
  作者：Ara Núñez-Montenegro、Rosa Carballo、José M. Hermida-Ramón、Ezequiel M. Vázquez-López

  DOI：10.1016/j.poly.2011.05.033

  日期：2011.8

  1b′, the rhenium atom is coordinated by the sulphur and the azomethine nitrogen atoms (κS,N3) forming a five-membered chelate ring, as well as three carbonyl and bromide ligands. The resulting coordination polyhedron can be described as a distorted octahedron. The structure of the dimers is based on rhenium(I) thiosemicarbazonates [Re2(L1)2(CO)6] (2a), [Re2(L2)2(CO)6] (2b) and [Re2(L3)2(CO)6] (2c) as

  摘要制备了由4-（甲硫基）苯甲醛（R = H，HL1; R = Me，HL2和R = Ph，HL3）衍生的N-硫酰胺基硫半脲，并与fac- [ReX（CO）3（ CN） 2]（X = Br，Cl）在甲醇中的加成物[ReX（CO）3（HLn）]（1a X = Cl，n = 1; 1a'X = Br，n = 1; 1b X = Cl，n = 2； 1b'X = Br，n = 2； 1c X = Cl，n = 3； 1c'X = Br，n = 3），收率良好。所有化合物均已通过元素分析，质谱（ESI），IR和1H NMR光谱法进行了表征。此外，还通过X射线衍射阐明了HL2，HL3，HL3·（CH3）2SO和1b′·H2O的结构。在1b'中，the原子被硫和偶氮甲碱氮原子（κS，N3）配位，形成一个五元螯合环，以及三个羰基和溴化物配体。所得的配位多面体可以描述为扭曲的八面体。二聚体的结构基于r
• Rhenium(<scp>i</scp>) complexation–dissociation strategy for synthesising fluorine-18 labelled pyridine bidentate radiotracers
  作者：Mitchell A. Klenner、Bo Zhang、Gianluca Ciancaleoni、James K. Howard、Helen E. Maynard-Casely、Jack K. Clegg、Massimiliano Massi、Benjamin H. Fraser、Giancarlo Pascali

  DOI：10.1039/d0ra00318b

  日期：——

  novel fluorine-18 method employing rhenium(I) mediation is described herein. The method was found to afford moderate to high radiochemical yields of labelled rhenium(I) complexes. Subsequent thermal dissociation of the complexes enabled the radiosynthesis of fluorine-18 labelled pyridine bidentate structures which could not be radiofluorinated hitherto. This rhenium(I) complexation–dissociation strategy

  本文描述了一种采用铼 ( I ) 介体的新型氟 18 方法。发现该方法可提供中等至高的标记铼 ( I ) 配合物的放射化学产率。随后配合物的热解离使得能够放射合成氟-18 标记的吡啶二齿结构，这些结构迄今为止不能被放射氟化。这种铼 ( I ) 络合-解离策略进一步应用于 [ 18 F]CABS13（一种阿尔茨海默病显像剂）以及其他 2,2'-联吡啶、1,10-菲咯啉和 8-羟基喹啉标记的放射性示踪剂的放射合成。反应机理的计算模型表明，铼的效率（I) 活化可能归因于金属中心的吸电子效应和酰基氟中间体的形成，该中间体在亲核加成后锚定氟化物。
• Tricarbonyl Rhenium(I) Complexes Containing a Bridging 2,5-Diphenyl-1,3,4-oxadiazole Ligand: Structural, Spectroscopic, Electrochemical, and Computational Characterization
  作者：Matteo Mauro、Monica Panigati、Daniela Donghi、Pierluigi Mercandelli、Patrizia Mussini、Angelo Sironi、Giuseppe D’Alfonso

  DOI：10.1021/ic801447z

  日期：2008.12.1

  The three complexes [Re2(mu-X1)(mu-X2)(CO)6(mu-ppd-kappaN3:kappaN4)] (X1, X2 ) H, 1; X1 ) H, X2 ) Cl, 2; X1, X2 ) Cl, 3; ppd) 2,5-diphenyl-1,3,4-oxadiazole) have been synthesized by different routes, involving the reaction of [Re4(mu3-H)4(CO)12]with ppd for 1, the reaction of 1 with HCl for 2, and the reaction of [ReCl(CO)5] with ppd for 3. The three complexes possess a different number of valence

  三种配合物[Re2（mu-X1）（mu-X2）（CO）6（mu-ppd-kappaN3：kappaN4）]（X1，X2）H，1; X1）H，X2）Cl，2; X1，X2）Cl，3；ppd）2,5-二苯基-1,3,4-恶二唑）已通过不同的路线合成，涉及[Re4（mu3-H）4（CO）12]与ppd的反应为1，1与1的反应。 HCl的浓度为2，[ReCl（CO）5]与ppd的反应为3。这三种配合物具有不同数量的价电子，因此在配合物1中，形式上的Re-Re键序从2变为1至0。 2和3。这反映在Re-Re键距（同一系列中为277.9、297.9和358.5 pm）以及配合物在配位溶剂乙腈中的稳定性（ppd置换13.6、4.5和3.7 h为t1 / 2，分别代表1、2和3）。实验结构和计算结构均表明，由于赤道羰基与桥连的ppd的相互作用，配位导致二苯基恶二唑部分的平面度变形，并在1-2到3的范围内增
• Mononuclear and binuclear rhenium(I) carbonyl complexes of 2,4,6-tris(2-pyridyl)-1,3,5-triazine (TPT), [{ReCl(CO)3}n(TPT)] (n=1, 2), and the formation of mixed-metal compounds with Re–TPT–M (M=MnII, CoII, CuII) bonds
  作者：Juan Granifo

  DOI：10.1016/s0277-5387(98)00394-5

  日期：1999.2

  substances, respectively. In methanol solution the binuclear Re–TPT–Re complex forms the [ReCl(CO) 3 } 2 (TPT)]·MeOH complex, where a methoxide group seems to be interacting with the acidic triazine ring and the nitrogen atom of the uncoordinated pyridyl group is protonated. In general, the studies in solution of the dirhenium Re–TPT–Re complex show evidence of its interaction with the solvent molecules apparently

  摘要分离出了新型单核络合物[ReCl（CO）3（TPT）]，其中三嗪配体以二齿螯合模式起作用。当该Re（I）络合物与ReCl（CO）3}片段或与[M（hfac）2]（M = Mn，Co，Cu; hfac =六氟乙酰丙酮根离子）发生轻微反应时，证明了该Re（I）配合物的金属配体性质。 ）络合物，分别产生同核双核[ReCl（CO）3} 2（TPT）]和异双金属[[CO）3 ClRe（TPT）M（hfac）2]物质。在甲醇溶液中，双核Re–TPT–Re络合物形成[ReCl（CO）3} 2（TPT）]·MeOH络合物，其中甲氧基似乎与酸性三嗪环和未配位的氮原子相互作用吡啶基被质子化。一般来说，对-Re-TPT-Re络合物溶液的研究表明，它与溶剂分子之间的相互作用显然是以酸碱的方式发生的。另一方面，混合金属Re–TPT–M衍生物在溶液中发生离解反应，生成母体单核[ReCl（CO）3（TPT）]
• Investigation of Monomeric versus Dimeric <i>fac-</i>Rhenium(I) Tricarbonyl Systems Containing the Noninnocent 8-Oxyquinolate Ligand
  作者：Helen C. Zhao、Barbara Mello、Bi-Li Fu、Hara Chowdhury、David J. Szalda、Ming-Kang Tsai、David C. Grills、Jonathan Rochford

  DOI：10.1021/om301250v

  日期：2013.3.25

  synthetic strategy for isolation of the acetonitrile monomer complexes with an improved yield was developed. The fac-Re(CH3CN)2(CO)3Cl complex was easily generated in situ as a convenient intermediate to give the desired products in quantitative yield via reaction with the appropriately substituted 8-hydroxyquinoline and tetramethylammonium hydroxide base. Key to the success of this reaction is the precipitation

  据报道，二聚体[ fac -Re（R-OQN）（CO）3 ] 2和单体fac -Re（R-OQN）（CO）3（CH 3 CN）配合物的合成和表征，其中R =未取代的2-甲基，5,7-二甲基或5-氟，OQN = 8-羟基喹啉。在配位介质中定量地产生单体配合物的过程中，观察到二聚体体系的容易溶剂分​​解。由于二聚体前体的合成产率差，因此开发了一种直接合成策略，用于分离乙腈单体配合物，并提高了产率。的面式的Re（CH 3 CN）2（CO）3通过与适当取代的8-羟基喹啉和氢氧化四甲基铵碱反应，可以容易地就地生成Cl配合物，作为方便的中间体，以定量收率得到所需产物。该反应成功的关键是用三氟甲磺酸沉淀产物，其三氟甲磺酸酯的共轭碱在这里是不配位的。此外，溶剂化单晶的隔离[面式的Re（FOQN）（CO）3 ]（μ-Cl）的[面式的Re（FHOQN）（CO）3 ]·CH 3 Ç 6 ħ 5已经允许一个独特的