sodium-2,6-diphenylthiophenolate | 97222-10-1

• 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: sodium-2,6-diphenylthiophenolate
• CAS: 97222-10-1
• 化学式: C₁₈H₁₃S*Na
• 分子量: 284.357
• InChiKey: AOQLCBLUMQBPEQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.93
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  dibromotetracarbonylmolybdenum(II) 、 sodium-2,6-diphenylthiophenolate 以 乙二醇二甲醚 为溶剂， 以73.3%的产率得到
  参考文献：
  名称：

  A monomeric molybdenum thiolato-complex with a chelated η⁶-arene ligand. The preparation and structure of [Mo{(η⁶-Ph)PhC₆H₃S-2,6}(SC₆H₃Ph₂-2,6)(CO)]

  摘要：

  2,6-二苯基苯硫酚钠与[MoBr2(CO)4]反应生成螯合δ-6-烯复合物[Mo{(δ-6-Ph)PhC6H3S-2,6}(SC6H3Ph2-2,6)(CO)](1)，收率很高。

  DOI：

  10.1039/c39850000257
• 作为产物：
  描述：

  2,6-diphenylthiophenol 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 以83%的产率得到sodium-2,6-diphenylthiophenolate
  参考文献：
  名称：

  合成高电位铁硫蛋白氧化形式的简便方法

  摘要：

  发现酰胺键结合的[Fe 4 S 4 ] 3+团簇[Fe 4 S 4 {N（SiMe 3）2 } 4 ] -（1）可作为合成的氧化形式的类似物的便利前体。高潜力的铁硫蛋白。用4当量的大体积硫醇处理1导致用硫醇盐替换酰胺配体，从而产生一系列[Fe 4 S 4（SR）4 ] -簇（R = Dmp（2a），Tbt（2b），恩德（2c），Dxp（2d），Dpp（2e）；Dmp = 2,6-二（间苯二甲酰基）苯基，Tbt = 2,4,6-三[双（三甲基甲硅烷基）甲基]苯基，Eind = 1,1,3,3,5,5,7,7-八乙基-小号-hydrindacen -4-基，DXP = 2,6-二（米-二甲苯）苯基，民进党= 2,6-二苯基苯基）。这些团簇的特征在于质谱，EPR谱和X射线晶体学。[Fe 4 S 4 ] 3 + / 2 +对的氧化还原电势为-0.82 V（2a），-0.86 V（2b），-0.84

  DOI：

  10.1021/ic402890k

文献信息

• P. T. Bishop; Blower, P. J.; Dilworth, J. R., Polyhedron, 1986, vol. 5, p. 363 - 368
  作者：P. T. Bishop、Blower, P. J.、Dilworth, J. R.、Zubieta, J. A.

  DOI：——

  日期：——
• Steric Titration of Arylthiolate Coordination Modes at Pseudotetrahedral Nickel(II) Centers
  作者：Swarup Chattopadhyay、Tapash Deb、Jeffrey L. Petersen、Victor G. Young、Michael P. Jensen

  DOI：10.1021/ic901347p

  日期：2010.1.18

  Several derivatives of the pseudotetrahedral phenylthiolate complex Tp(Me,Me) Ni-SPh (1), Tp(Me,Me-) = hydrotris(3,5-dimethyl-1-pyrazolyl) borate, were prepared incorporating substituted arylthiolates, including a series of orthosubstituted ligands Tp(Me,Me)Ni-SR (R = 2,6-Me(2)C(6)H(3), 2: 2,4,6-Me(3)C(6)H(2), 3; 2,4,6- (i)Pr(3)C(6)H(2), 4; and 2,6-Ph(2)C(6)H(3), 5) and a series of para-substituted complexes (R = C(6)H(4)-4-OMe, 6; C(6)H(4)-4-Me, 7; and C(6)H(4)-4-Cl, 8). The products were characterized by (1)H NMR and UV-vis spectroscopy. Spectra of 6-8 were consistent with retention of a common structure across the para-substituted series with modest perturbation of the spectral features of 1 assisting their assignment. In contrast, spectra of 2-5 were indicative of a significant change in configuration across the ortho-disubstituted series. The structure of complex 5 was determined by X-ray crystallography and a distinctive arylthiolate ligation mode was found, in which the N(3)S ligand field was significantly distorted toward a sawhorse, compared to a more common trigonal pyramidal shape (e.g., 1). Moreover, the arylthiolate substituent rotated from a vertical orientation co-directional with the pyrazole rings and disposed between two of them in 1, to a horizontal orientation perpendicular to and over a single pyrazole ring in 5. This reorientation is necessary to accommodate the large ortho substituents of the latter complex. The divergent Ni-S coordination modes result in distinct (1)H NMR and electronic spectra that were rationalized by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. These results demonstrate rich coordination chemistry for arylthiolates that can be elicited by steric manipulation at the periphery of pseudotetrahedral ligand fields.
• Co-ordination chemistry of 2,6-diphenylthiophenol. The syntheses and X-ray crystal structures of some molybdenum and rhodium complexes with σ- or η⁶-phenyl–metal interactions
  作者：Peter T. Bishop、Jonathan R. Dilworth、Terrence Nicholson、Jon Zubieta

  DOI：10.1039/dt9910000385

  日期：——

  Reaction of [MoCl2(CO)4] with the 2,6-diphenylthiophenolate anion (dpt) gives the complex [Mo(eta-6-dpt)(dpt)(CO)], with one thiol phenyl substituent eta-6-bonded to the molybdenum. Crystal data: space group P2(1)/c with a = 13.939(3), b = 10.548(3), c = 20.863(5) angstrom, beta = 106.88(1)-degrees and Z = 4. The eta-6-arene ligand is labile and is reversibly replaced by CO. Replacement of this ligand also occurs with 2,2'-bipyridyl(dipy),1,10-phenanthroline (phen), and 1,2-bis(diphenylphosphino)ethane (dppe) to give the dicarbonyl complexes [Mo(dpt)2(CO)2L] (L = bipy or phen) or the monocarbonyl complex [Mo(dpt)2(CO)(dppe)]. The X-ray crystal structure of the bipy derivative and the mechanism of its formation is discussed. Crystal data: space group P2(1)/c with a = 10.567(3), b = 22.843(5), c = 18.341(3) angstrom, beta = 105.2(2)-degrees and Z = 4. Reaction of RhCl3 with dpt gave the dinuclear species [Rh2mu-SC6H3(C6H4)-2-Ph-6}2(dpt)2(NCMe)2]. An X-ray crystal structure reveals that each bridging thiolate ligand is also sigma-bonded to rhodium [Rh-C 2.016(8) angstrom] via one of the phenyl carbons of the thiolate substituents. Crystal data: space group P2(1)/n, a = 11.991(2), b = 20.426(4), c = 15.910(4) angstrom, beta = 90.42(1) and Z = 2.