tris(2,6-diisopropylphenoxy)silanethiol | 1353021-91-6

• 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: tris(2,6-diisopropylphenoxy)silanethiol
• 英文别名: TDST；Tris(2,6-diisopropylphenoxy)silanethiol；tris[2,6-di(propan-2-yl)phenoxy]-sulfanylsilane
• CAS: 1353021-91-6
• 化学式: C₃₆H₅₂O₃SSi
• 分子量: 592.959
• InChiKey: IAZVKOGKPZYKFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.33
• 重原子数：
  41
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tris(2,6-diisopropylphenoxy)silanethiol 在 sodium 作用下， 以 正己烷 为溶剂， 反应 48.0h， 以60%的产率得到sodium tris(2,6-diisopropylphenoxy)silanethiolate
  参考文献：
  名称：

  Intramolecular Interactions in Crystals of Tris(2,6-diisopropylphenoxy)silanethiol and Its Sodium Salts

  摘要：

  Hydrolytically stable silanethiol tris(2,6-diisopropylphenoxy)silanethiol (TDST) has been synthesized and reacted with sodium metal. In solid state TDST exhibits pi-interactions between the S-H unit and the pi-system of the arene, replaced by cation-pi interactions in its sodium salts. The interactions are documented by crystal structures and FT-IR spectroscopy.

  DOI：

  10.1021/ic2013073
• 作为产物：
  描述：

  丙泊酚 在 silicone disulfide 作用下， 反应 80.0h， 以20%的产率得到tris(2,6-diisopropylphenoxy)silanethiol
  参考文献：
  名称：

  Intramolecular Interactions in Crystals of Tris(2,6-diisopropylphenoxy)silanethiol and Its Sodium Salts

  摘要：

  Hydrolytically stable silanethiol tris(2,6-diisopropylphenoxy)silanethiol (TDST) has been synthesized and reacted with sodium metal. In solid state TDST exhibits pi-interactions between the S-H unit and the pi-system of the arene, replaced by cation-pi interactions in its sodium salts. The interactions are documented by crystal structures and FT-IR spectroscopy.

  DOI：

  10.1021/ic2013073

文献信息

• On thio‐substituted N‐heterocyclic arsines
  作者：Johannes Bender、Agnieszka Skowrońska、Anna Dołęga、Martin Nieger、Dietrich Gudat

  DOI：10.1002/zaac.202100006

  日期：2021.3.11

  Metathesis of N‐heterocyclic chloroarsines with sulfur‐based nucleophiles furnished thio‐substituted 1,3,2‐diazarsolidines and 1,3,2‐diazarsolenes. Crystallographic and NMR spectroscopic studies revealed that a thiocyanato‐diazarsolene exhibits a salt‐like structure composed of weakly interacting thiocyanate and arsenium ions, while the remaining products formed neutral molecules. The structural data

  N-杂环氯代with啶与硫基亲核试剂的复分解提供了硫取代的1,3,2-二氮杂固胺和1,3,2-二氮杂异丁烷。晶体学和NMR光谱研究表明，硫氰酸根合-二氮杂异戊二烯表现出由弱相互作用的硫氰酸根和砷离子组成的盐样结构，而其余产物则形成中性分子。结构数据表明，杂环骨架诱导的环外As-S键的延伸在二氮杂烯酮中比在二氮杂固嘌呤中更为突出，并且与为N杂环膦所建立的键极化效应相平行。NMR数据表明，二氮杂异丁烷在砷中容易发生金字塔构型的反转，这已通过DFT研究成功建模。
• Silver complexes stabilized by large silanethiolate ligands – crystal structures and luminescence properties
  作者：Anna Ciborska、Zbigniew Hnatejko、Katarzyna Kazimierczuk、Agnieszka Mielcarek、Aleksandra Wiśniewska、Anna Dołęga

  DOI：10.1039/c7dt00740j

  日期：——

  disiladithiolate ligands were applied to synthesize one mononuclear and three trinuclear silver complexes including two cyclic “microclusters” and a linear tri-nuclear silanethiolate complex. All obtained compounds are characterized by X-ray diffraction and FT-IR. NMR and emission spectroscopies were used where possible. The first trinuclear anionic silver thiolate is structurally characterized. The influence

  庞大的硅烷硫醇盐和二硅二硫醇盐配体被用于合成一个单核和三个三核银配合物，包括两个环状“微簇”和一个线性三核硅烷硫醇配合物。所有获得的化合物均通过X射线衍射和FT-IR表征。尽可能使用NMR和发射光谱。在结构上表征了第一三核阴离子硫酸银。证明了环状银配合物的不同电荷以及整个配体环境对结构性能的影响。讨论了不同合成路线对所得簇的最终结构（环状或线性）的影响。
• Synthesis and characterization of mononuclear Zn(<scp>ii</scp>), Co(<scp>ii</scp>) and Ni(<scp>ii</scp>) complexes containing a sterically demanding silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol
  作者：Anna Dołęga、Agnieszka Jabłońska、Agnieszka Pladzyk、Łukasz Ponikiewski、Wiesława Ferenc、Jan Sarzyński、Aleksander Herman

  DOI：10.1039/c4dt01079e

  日期：——

  Four heteroleptic complexes of nickel(II), cobalt(II) and zinc(II), containing a monodentate silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol (TDST), were prepared and characterized. Nickel(II) and cobalt(II) complexes of the formula M(NH3)2(TDST)2 (M = Ni(II) complex 1, M = Co(II) complex 2) were obtained from the respective chlorides. Zinc complexes of the general formula

  制备并表征了四种镍（II），钴（II）和锌（II）的杂配物，它们含有衍生自三（2,6-二异丙基苯氧基）硅烷硫醇（TDST）的单齿硅烷硫醇盐配体。从相应的氯化物获得式M（NH 3）2（TDST）2的镍（II）和钴（II）配合物（M = Ni（II）配合物1，M = Co（II）配合物2）。通式为Zn（acac）（TDST）（L）的锌配合物，其中L = EtOH（配合物3）或H 2 O（配合物4），是从乙酰丙酮锌获得的。单晶X射线结构分析表明，所有晶体产物都是溶剂加合物。配合物中配体的几何结构是典型的：锌和钴（II）配合物中的四面体是扭曲的，镍（II）化合物中是方形的四面体。对Ni（II）和Co（II）化合物进行的磁性研究证实了第一个复合物的抗磁特性和后者的高自旋顺磁性构型。镍（II）和钴（II）配合物还通过紫外-可见光谱和红外光谱进行了表征。在DFT振动频率计算的帮助下，指定了配合物中配体的红外波段。
• Comparison of the coordination geometries of Zn(II) and Cd(II) ions in complexes with water, methanol and bulky aryloxysilanethiolate ligands
  作者：Agnieszka Jabłońska、Johannes Bender、Dietrich Gudat、Łukasz Ponikiewski、Anna Dołęga

  DOI：10.1016/j.poly.2016.05.022

  日期：2016.9

  6-diisopropylphenyl. Contrary to zinc, the cadmium ion utilizes very weak donors to complete its coordination sphere; it forms contacts to phenyl rings of the silanethiolate ligand. Two zinc analogs of the general formula [ZnSSi(OAr)3}2(L)2] where L = CH3OH (2) or H2O (3) are compared. In 3, methanol is replaced by water even at low concentration of water in the reaction mixture. The exchange is accompanied

  摘要合成了含有硅烷硫醇根阴离子和甲醇或水的锌和镉配合物，并通过X射线衍射，FT-IR和NMR光谱以及DFT计算对其进行了表征。Zn / Cd配合物1和2表现出相同的组成，但金属离子的配位域不同，[Cd SSi（OAr）3} 2（CH3OH）]·CH3OH（1）对[Zn SSi（OAr）3} 2（CH 3 OH）2]（2），其中Ar ＝ 2，6-二异丙基苯基。与锌相反，镉离子利用非常弱的供体来完成其配位域。它与硅烷硫醇盐配体的苯环形成接触。比较了通式为[Zn SSi（OAr）3} 2（L）2]的两个锌类似物，其中L = CH3OH（2）或H2O（3）。在3中，即使在反应混合物中水的浓度低时，甲醇也被水代替。交换伴随着复合物中水/甲醇配体的疏水环境的重组。还获得并表征了具有特征性的未负载的[Zn4（CH3COO）4] 4+核的四核锌络合物[Zn4（CH3OH）4 SSi（OAr）3} 4（CH3COO）4]
• Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations
  作者：Agnieszka Jabłońska、Łukasz Ponikiewski、Krzysztof Ejsmont、Aleksander Herman、Anna Dołęga

  DOI：10.1016/j.molstruc.2013.09.058

  日期：2013.12

  The reaction of silicon disulfide with alkylphenols yields tetraphenoxysilane, cyclodisilthiane and silanethiol. The outcome of the reaction depends on the presence of the steric hindrance in the ortho position on the reacting phenol. New products of the reaction of silicon disulfide with phenols are characterized by FT-IR, NMR, X-ray diffraction and DFT calculations. The intramolecular interactions in the compounds are mainly XH-pi (X = C, S) whereas the intermolecular interactions are either very weak CH-pi/CH-O contacts found in aryloxysilane or electrostatic dipole-dipole attraction in cyclodisilthiane and silanethiol. The S-H-pi interactions in the obtained silanethiol are analyzed with the use of DFT/GGA BLYP-D XC potentials. The energy of intramolecular S-H-pi interaction is estimated. (C) 2013 Elsevier B.V. All rights reserved.