1,1,1-trifluoro-4-hydroxy-3-penten-2-one

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,1,1-trifluoro-4-hydroxy-3-penten-2-one
• 英文别名: 1,1,1-trifluoro-2,4-pentanedione；trifluoroacetylacetonate；trifluoroacetylacetone
• 化学式: C₅H₅F₃O₂
• 分子量: 154.089
• InChiKey: GEGQNWRDBRXWDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.58
• 重原子数：
  10.0
• 可旋转键数：
  1.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  37.3
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  1,1,1-trifluoro-4-hydroxy-3-penten-2-one 在 二甲基亚砜 作用下， 以 甲苯 为溶剂， 反应 10.0h， 生成 N-(2',3',5'-tri-O-benzoyl-β-D-ribofuranosyl)-2-trifluoroacetyl-7-methoxy-3-methyl-4H-1,4-benzothiazine
  参考文献：
  名称：

  取代的4H-1,4-苯并噻嗪，其砜和呋喃核糖苷的合成及生物活性

  摘要：

  本文介绍了通过在二甲亚砜中用β-二酮/β-酮酸酯对取代的2-氨基苯硫醇进行缩合和氧化环化反应，合成新的4H-1,4-苯并噻嗪。这些合成的4H-1,4-苯并噻嗪在冰醋酸中用30％过氧化氢氧化可生成4H-1,4-苯并噻嗪砜，并且这些合成的苯并噻嗪与糖（β-D-呋喃核糖-1-乙酸- 2,3,5-三苯甲酸酯）提供了新的呋喃核糖苷。对这些化合物的抗氧化和抗微生物活性进行了评估（使用肉汤微稀释法）。根据元素分析和光谱数据确定合成化合物的结构。

  DOI：

  10.1080/15257770.2013.765012

文献信息

• Electrochemical and density functional theory study of bis(cyclopentadienyl) mono(β-diketonato) titanium(IV) cationic complexes
  作者：Annemarie Kuhn、Jeanet Conradie

  DOI：10.1016/j.electacta.2010.08.086

  日期：2010.12

  The electrochemical behaviour of fluorinated bis(cyclopentadienyl) mono(β-diketonato) titanium(IV) complexes, of general formula [Cp2Ti(R′COCHCOR)]+ClO4− with Cp = cyclopentadienyl and R′, R = CF3, C4H3S; CF3, C4H3O; CF3, Ph (C6H5); CF3, CH3; CH3, CH3; Ph, Ph and Ph, CH3 is described. Both metal and ligand based redox processes are observed. The chemically and electrochemically reversible TiIV/TiIII

  氟化双（环戊二烯基）单（β-二酮盐）钛（IV）配合物，通式[Cp的的电化学行为2的Ti（R'COCHCOR）] + CLO 4 -再用Cp =环戊二烯基和R'，R = CF 3，C 4 H 3 S；CF 3，C 4 H 3 O；CF 3，Ph（C 6 H 5）；CF 3，CH 3 ; CH 3，CH 3 ; Ph，Ph和Ph CH 3描述。观察到基于金属和配体的氧化还原过程。在化学和电化学上可逆的Ti IV / Ti III对，然后在相当大的负（阴极）电势下发生不可逆的配体还原。在其自由和螯合状态配体减少的比较表明，β-二酮盐配体（R'COCHCOR）-中的[Cp 2的Ti（R'COCHCOR）] + CLO 4 -为更负的电势的电活性。理论密度泛函理论（DFT）研究表明，高度集中的以金属为中心的前沿轨道主导着Ti IV / Ti III氧化还原化学导致正式氧化还原电位（之间的非线性关系ë
• Active layer solution-processed NIR-OLEDs based on ternary erbium(<scp>iii</scp>) complexes with 1,1,1-trifluoro-2,4-pentanedione and different N,N-donors
  作者：P. Martín-Ramos、C. Coya、V. Lavín、I. R. Martín、M. Ramos Silva、P. S. Pereira Silva、M. García-Vélez、A. L. Álvarez、J. Martín-Gil

  DOI：10.1039/c4dt01694g

  日期：——

  The impact of the diimide ancillary ligand choice on the EL properties has been assessed for NIR-OLEDs based on three novel Er(iii) fluorinated β-diketonate complexes.

  三种新型Er（III）氟代β-二酮配合物基于NIR-OLED，评估了二亚胺辅助配体选择对EL性能的影响。
• Optical emission studies of new europium and terbium dinuclear complexes with trifluoroacetylacetone and bridging bipyrimidine. Fast radiation and high emission quantum yield
  作者：Rashid Ilmi、Khalid Iftikhar

  DOI：10.1016/j.poly.2015.07.046

  日期：2015.12

  by single-crystal X-ray diffraction. The intramolecular Tb–Tb distance across the bpm bridging ligand is 6.760(1) Å. The dinuclear complexes are thermally stable up to 180 °C, as shown by thermal analysis. The Eu(III) and Tb(III) dinuclear complexes exhibit intense red and green emissions with luminescence lifetimes of 810 and 490 μs, respectively. The quantum yields, Фoverall, for the two complexes

  一步一锅合成[Ln（tfaa）3 ] 2 bpm（Ln = La，Eu和Tb; tfaa = 1,1,1-三氟-2,4-戊二酮）的新同核镧系元素络合物元素分析，FT-IR，热重分析和1 H NMR光谱表征。在这些复合物中，平面的2,2'-联嘧啶（bpm）配体提供了四齿配位模式。[Tb（tfaa）3 ] 2的晶体结构bpm通过单晶X射线衍射测定。跨bpm桥联配体的分子内Tb–Tb距离为6.760（1）Å。如热分析所示，双核配合物在高达180°C的温度下具有热稳定性。Eu（III）和Tb（III）双核配合物表现出强烈的红色和绿色发射，发光寿命分别为810和490μs。两种配合物[Eu（tfaa）3 ] 2 bpm和[Tb（tfaa）3 ] 2 bpm的量子产率Ф整体分别为34％和48％。bpm将水分子从[Ln（tfaa）3 H 2 O]的配位域取代，并将两个[Ln（tfaa）3通过bpm的]单
• The Theoretical and Experimental Investigation of the Fluorinated Palladium β-Diketonate Derivatives: Structure and Physicochemical Properties
  作者：Svetlana I. Dorovskikh、Denis E. Tryakhov、Darya D. Klyamer、Alexander S. Sukhikh、Irina V. Mirzaeva、Natalia B. Morozova、Tamara V. Basova

  DOI：10.3390/molecules27072207

  日期：——

  fluorinated palladium complexes [Pd(CH3CXCHCO(R))2] with β-diketone [tfa−1,1,1-trifluoro-2,4-pentanedionato (1); pfpa−5,5,6,6,6-pentafluoro-2,4-hexanedionato (3); hfba−5,5,6,6,7,7,7-heptafluoro-2,4-heptanedionato (5)] and β-iminoketone [i-tfa−1,1,1-trifluoro-2-imino-4-pentanonato (2); i-pfpa−5,5,6,6,6-pentafluoro-2-imino-4-hexanonato (4); i-hfba-5,5,6,6,7,7,7-heptafluoro-2-imino-4-heptanonato (6)] ligands were

  为了寻找适用于 MOCVD/ALD 工艺的新 Pd 前驱体，扩展系列的氟化钯配合物 [Pd(CH 3 CXCHCO(R)) 2 ] 与 β-二酮 [tfa-1,1,1-trifluoro-2,4 -戊二酮 ( 1 ); pfpa-5,5,6,6,6-五氟-2,4-己二酮（3）；hfba−5,5,6,6,7,7,7-heptafluoro-2,4-heptanedionato ( 5 )] 和 β-亚胺酮 [i-tfa−1,1,1-trifluoro-2-imino-4-戊酸 ( 2 ); i-pfpa-5,5,6,6,6-pentafluoro-2-imino-4-hexanoto ( 4 ); i-hfba-5,5,6,6,7,7,7-heptafluoro-2-imino-4-heptanonato ( 6)] 配体以 70-80% 的产率合成，并通过一组实验 (SXRD、XRD、IR、NMR
• Synthesis, crystal structure and electrochemistry of tetrahedral mono-β-diketonato titanocenyl complexes
  作者：Elizabeth Erasmus、Jeanet Conradie、Alfred Muller、Jannie C. Swarts

  DOI：10.1016/j.ica.2006.11.010

  日期：2007.5

  The synthesis of a variety of tetrahedral beta-diketonato titanium(IV) complexes of the type [(C5H5)(2)Ti(CH3COCHCOR)]+ClO4- with R = CF3, OCH3, C6H5, CH3 and Fc is described. The Ti-III/T-IV couples and the Fc/Fc(+) couple exhibited chemically and electrochemically reversible cyclic voltammetric behaviour. The formal reduction potential of the Ti-III/IV couple increased as the group electronegativity of the R group of the beta-diketonato ligand increased. Bulk electrolysis showed that one electron was transferred in the Ti-III/IV couple and one electron in the ferrocenyl/ferrocenium redox couple in the ligand. The crystal structure for the R = OCH3 complex showed that this P-keto-ester binds through the carbonyl oxygen of the ester group and not the ether oxygen. (C) 2006 Elsevier B.V. All rights reserved.