1,5-dithiapentanediyl-2,2'-bis(4,6-di-tert-butylphenol) | 663910-61-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,5-dithiapentanediyl-2,2'-bis(4,6-di-tert-butylphenol)
• 英文别名: 1,5-dithiapentanediyl-bis(4,6-di-tert-butylphenol)；(HOC6H2-(t-Bu2-4,6))2(S(CH2)3S)；Phenol, 2,2'-[1,3-propanediylbis(thio)]bis[4,6-bis(1,1-dimethylethyl)-；2,4-ditert-butyl-6-[3-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylpropylsulfanyl]phenol
• CAS: 663910-61-0
• 化学式: C₃₁H₄₈O₂S₂
• 分子量: 516.853
• InChiKey: SJTPNHGWQINKAP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11
• 重原子数：
  35
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  91.1
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  二氯二氧化钼 、 1,5-dithiapentanediyl-2,2'-bis(4,6-di-tert-butylphenol) 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以84%的产率得到di(oxo){1,5-dithiapentanediyl-2,2'-bis(4,6-di-tert-butylphenolato)}molybdenum
  参考文献：
  名称：

  双（酚基）钼配合物作为生物质衍生多元醇脱氧脱水的催化剂前体

  摘要：

  摘要生物基多元醇可通过还原和脱水（脱氧脱水，DODH）的组合一步转化为烯烃和呋喃衍生物。制备了一系列含有（OSSO）型双（酚盐）配体的六价钼八面体配合物，并对其结构进行了表征。使用3-辛醇作为还原剂，筛选这些络合物作为用于脱水赤藓糖醇脱氧脱水的催化剂前体。微波加热可以降低反应温度。

  DOI：

  10.1016/j.poly.2016.03.053
• 作为产物：
  描述：

  2-巯基-4,6-二-叔-丁基苯酚 、 1,3-二溴丙烷 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 以28%的产率得到1,5-dithiapentanediyl-2,2'-bis(4,6-di-tert-butylphenol)
  参考文献：
  名称：

  辅助配体对单中心苯乙烯聚合的影响：第 4 族金属双（酚盐）催化剂的同种特异性

  摘要：

  苯乙烯通过第 4 族金属配合物等位聚合，该配合物包含由甲基铝氧烷活化的 C2 对称配位的 1,4-二硫代丁烷连接的双（苯酚）配体。

  DOI：

  10.1021/ja029968g

文献信息

• Rare earth metal complexes supported by 1,ω-dithiaalkanediyl-bridged bis(phenolato) ligands: synthesis, characterization and ring-opening polymerization catalysis of<scp>l</scp>-lactide
  作者：Haiyan Ma、Thomas P. Spaniol、Jun Okuda

  DOI：10.1039/b311604b

  日期：——

  Monomeric rare earth metal bis(phenolato) complexes [(Ls,s)LnN(SiHMe2)2}(THF)] (1a–4c) were isolated from the reaction of silylamido complexes [LnN(SiHMe2)2}3(THF)x] (Ln = Sc, x = 1; Ln = Y, Lu, x = 2) and one equivalent of tetradentate 1,ω-dithiaalkanediyl-bridged bis(phenol)s etbmpH2, ptbmpH2, edtbpH2 and pdtbpH2 in moderate to high yields. In contrast to the unsymmetrical scandium complexes 1a and

  单体的 稀土金属双（苯酚）络合物[（L s，s-硫）LN N（SiHMe 2）2 }（THF）]（1A-4C）从silylamido配合物[LN N（SiHMe反应分离2）2 } 3（ THF）x ]（Ln = Sc，x = 1; Ln = Y，Lu，x = 2）和一当量的四齿1，ω-二硫代烷二基桥接的双（酚）etbmpH 2，ptbmpH 2，edtbpH 2和pdtbpH 2中至高产。与不对称scan络合物1a和3a相反，the络合物2a，钇配合物1b和4b以及the配合物1c–4c表现出C s或C 2对称性，这是因为THF相对快速地解离。核磁共振室温下的时间刻度。通过X射线衍射研究证实了配合物2a和4b的单体结构。六坐标中心金属与四齿配体，甲硅烷基和一个四氢呋喃采用C 1对称构型，其两个氧供体的反式（O，O）或顺式（O，O）取向配体。发现2a和4b变形的八面体和三角棱柱配位几何。与2
• Non-metallocene catalysts for the styrene polymerization: isospecific group 4 metal bis(phenolate) catalysts
  作者：C Capacchione

  DOI：10.1016/j.molcata.2003.10.057

  日期：2004.4.13

  catalysts system based on methylaluminoxane (MAO)-activated group 4 metal non-metallocene complexes is reported. The ligand derived from the 1,4-dithiabutanediyl-linked bis(phenol)s has been designed in order to ensure stereochemical rigidity utilizing the potentially hemi-labile function of the sulfur donors. Isospecificity during styrene polymerization was achieved using easily accessible catalyst precursors

  报道了基于甲基铝氧烷（MAO）活化的4族金属非金属茂配合物的等特异性苯乙烯聚合催化剂体系的开发。为了确保利用硫供体的潜在半不稳定功能来确保立体化学刚性，已经设计了衍生自1，4-二硫代丁烷二基连接的双（苯酚）的配体。使用类型（M = Ti，Zr，Hf； X = Cl，CH 2 Ph）的易于获得的催化剂前体可实现苯乙烯聚合过程中的等特异性。观察到活性和立体选择性对配体主链的显着依赖性，因为具有1，5-二硫戊戊二基连接的双（酚基）配体的类似前体产生间同立构的聚苯乙烯，具有较低的活性。
• Group 4 metal initiators for the controlled stereoselective polymerization of lactide monomers
  作者：Jean-Charles Buffet、Jun Okuda

  DOI：10.1039/c1cc10149h

  日期：——

  Group 4 metal initiators with a tetradentate bis(phenolato) ligand polymerized meso-lactide efficiently under ring-opening to give syndiotactic polylactide. L-Lactide was converted faster than rac-lactide and meso-lactide.

  具有四齿双（酚基）配体的第4族金属引发剂在开环下有效地聚合了内消旋丙交酯，从而得到间同立构的聚丙交酯。L-丙交酯的转化速度比rac-丙交酯和内消旋丙交酯快。
• Isospecific Styrene Polymerization by Chiral Titanium Complexes That Contain a Tetradentate [OSSO]-Type Bis(phenolato) Ligand
  作者：Carmine Capacchione、Ramanujachary Manivannan、Marco Barone、Klaus Beckerle、Roberto Centore、Leone Oliva、Antonio Proto、Angela Tuzi、Thomas P. Spaniol、Jun Okuda

  DOI：10.1021/om050120l

  日期：2005.6.1

  A series of titanium dichloro and di(isopropoxy) complexes with a 1,4-dithiabutanediyl-linked bis(4,6-disubstituted phenolato) ligand [Ti(OC6H2-6-R-1-4-R-2)(2)S(CH2)(2)S}X-2] (X = Cl, 2a-i, (OPr)-Pr-i, 3a-i; R-1 = H, Me, Pr-i, Bu-t, 2-phenyl-2-propyl; R-2 = H, Me, Bu-t, OMe, 2-phenyl-2-propyl) were synthesized by reacting the corresponding linked bis(phenol) (HOC6H2-6-R-1-4-R-2)(2)S(CH2)(2)S} (1a-i) with the titanium precursor TiX4. The NMR spectra of the dichloro complexes Ti(OC6H2-6-R-1-4-R-2)(2)S(CH2)(2)S}Cl-2] (2a-d) with small ortho substituents R-1 = H, Me, Pr-i are in agreement with a C-2-symmetrical helical structure, but the complexes become fluxional at higher temperatures. The corresponding di(isopropoxy) complexes [Ti(OC6H2-6-R-1-4-R-2)(2)S(CH2)(2)S}((OPr)-Pr-i)(2)] (3a-d) are fluxional in solution at room temperature due to rapid interconversion between the Delta and Delta isomers. In contrast, both dichloro and di(isopropoxy) complexes 2e-i and 3e-i with bulky ortho substituents R-1 = Bu-t and 2-phenyl-2-propyl exhibit a rigid C2-symmetrical helical structure in solution up to 100 C. The helical structure with trans-O,O, cis-S,S, cis-Cl,Cl ("alpha-cis") is confirmed by the single-crystal structure analysis of two dichloro complexes [Ti(OC6H2-6-R-1-4-R-2)(2)S(CH2)(2)S}Cl-2] (2e, R-1 = Bu-t, R-2 = Me; 2i, R-1, R-2 = 2-phenyl-2-propyl). Related dichloro and di(isopropoxy) complexes that contain a 1,5-dithiapentanediyl-linked bis(4,6-disubstituted phenolato) ligand [Ti(OC6H2-6R(1)-4-R-2)(2)S(CH2)(3)S}X-2] (R-1 = Bu-t; R-2 = Me, Bu-t, OMe; X = Cl, 5a-c; (OPr)-Pr-i, 6a-c) were synthesized in an analogous fashion and shown by NMR spectroscopy to be conformationally flexible at room temperature. This fluxionality can be explained by a twisting of one five-membered chelate ring, converting the trans-O,O ("alpha-cis") to the cis-O,O ("beta-cis") isomer. A crystal structure determination of ligand [Ti((OC6H2Bu2)-Bu-t-4,6)(2)S(CH2)(3)S}((OPr)-Pr-i)(2)] (6b) revealed the trans-O,O, cis-S,S, cis-Cl,Cl ("alpha-cis") isomer. Upon activation with methylaluminoxane, the stereorigid derivatives 2e-i efficiently polymerize styrene to give isotactic polystyrene, whereas the conformationally flexible complexes 2a-d produce atactic polystyrene with negligible activity. Under the same conditions, complexes with the 1,5-dithiapentanediyl-linked ligand 5a,b and 6b,c polymerized styrene syndiospecifically with low activity.
• Bis(phenolato)molybdenum complexes as catalyst precursors for the deoxydehydration of biomass-derived polyols
  作者：Klaus Beckerle、Andreas Sauer、Thomas P. Spaniol、Jun Okuda

  DOI：10.1016/j.poly.2016.03.053

  日期：2016.9

  and furan derivatives in one step by combined reduction and dehydration (deoxydehydration, DODH). A series of octahedral complexes of hexavalent molybdenum containing an (OSSO)-type bis(phenolate) ligand were prepared and structurally characterized. These complexes were screened as catalyst precursors for the deoxydehydration of anhydroerythritol using 3-octanol as reducing agent. Microwave heating

  摘要生物基多元醇可通过还原和脱水（脱氧脱水，DODH）的组合一步转化为烯烃和呋喃衍生物。制备了一系列含有（OSSO）型双（酚盐）配体的六价钼八面体配合物，并对其结构进行了表征。使用3-辛醇作为还原剂，筛选这些络合物作为用于脱水赤藓糖醇脱氧脱水的催化剂前体。微波加热可以降低反应温度。