[Chloro(trimethylsilyl)methylidene]-(2,4,6-tritert-butylphenyl)phosphane | 118281-80-4

• 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: [Chloro(trimethylsilyl)methylidene]-(2,4,6-tritert-butylphenyl)phosphane
• CAS: 118281-80-4；126976-47-4；126976-50-9
• 化学式: C₂₂H₃₈ClPSi
• 分子量: 397.056
• InChiKey: XMCIANOZDLCLJL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  25
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  9-芴酮 、 [Chloro(trimethylsilyl)methylidene]-(2,4,6-tritert-butylphenyl)phosphane 在 叔丁基锂 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 4.17h， 生成 fluoren-9-ylidenemethylene-(2,4,6-tri-tert-butyl-phenyl)phosphane
  参考文献：
  名称：

  EPR and theoretical studies of the reduction product of the fulvenephosphaallene system

  摘要：

  Fluoren-9-ylidenemethylene-(2,4,6-tri-tert-butyl-phenyl)phosphane (2), a new type of phosphaallene with the terminal carbone incorporated in a cyclopentadienyl ring, has been synthesized and its crystal structure has been determined. The P-31 and C-13 (central carbon) hyperfine tensors of the reduction compound of this phosphaallene have been measured on the EPR spectra recorded after electrochemical reduction of a solution of 2 in THF. Structures of the model molecules HP=C=Cp (where Cp is a cyclopentadienyl ring), [HP=C=Cp](.-) and [HP-CH=Cp](.) have been optimized by DFT and the hyperfine couplings of the paramagnetic species have been calculated by DFT and SO methods. The comparison between the experimental and the theoretical results shows that, in solution, the radical anion [2](.-) is readily protonated and that the EPR spectra are due to the phosphaallylic radical. (C) 2001 Published by Elsevier Science B.V.

  DOI：

  10.1016/s0022-328x(01)01098-1
• 作为产物：
  描述：

  三甲基氯硅烷 、 2,2-dichloro-1-(2,4,6-tri-tert-butylphenyl)-1-phosphaethene 在 正丁基锂 作用下， 生成 [Chloro(trimethylsilyl)methylidene]-(2,4,6-tritert-butylphenyl)phosphane
  参考文献：
  名称：

  Reduction of Monophosphaallenes: An EPR Study and ab Initio Investigations of (HPCCH₂)^-• and (HPCHCH₂)^• Radicals

  摘要：

  Cyclic voltammetry shows that monophosphaallene ArP=C=C(C6H5)(2) (where Ar = (C6H2Bu3)-Bu-t-2,4,6), 1a, undergoes irreversible reduction at 2266 mV in THF. The EPR spectra of the reduction products are obtained in liquid and frozen solutions after specific C-13 enrichment of the allenic carbon atoms. The resulting hyperfine tensors are compared with those obtained from ab initio MP2, MCSCF, CI, and DFT calculations for the radical anion (HP=C=CH2)(-.) and for the monophosphaallylic radical (HP.-CH=CH2) <----> (HP=CH-(CH2)-C-.). The most elaborate treatments of the hyperfine structure (CI and DFT) indicate that the species observed by EPR is the monophosphaallylic radical.

  DOI：

  10.1021/jp982519b

文献信息

• N-heterocyclic carbene stabilized phosphaalkenyl(chloro)stannylene
  作者：T.-G. Kocsor、G. Nemes、N. Saffon、S. Mallet-Ladeira、D. Madec、A. Castel、J. Escudié

  DOI：10.1039/c3dt53333f

  日期：——

  The first phosphaalkenyl(chloro)tin(ii) compound stabilized through complexation with a N-heterocyclic carbene was fully characterized, and its reaction with Me₂SAuCl led to the formation of an unprecedented PC-bridged trinuclear gold complex.

  第一个经过与N-杂环卡宾络合稳定的膦烯基（氯）锡（II）化合物被充分表征，其与Me2SAuCl的反应导致形成了一种前所未有的PC桥联三核金配合物。
• YOSHIFUJI, MASAAKI;SASAKI, SHIGERU;INAMOTO, NAOKI, TETRAHEDRON LETT., 30,(1989) N, C. 839-842
  作者：YOSHIFUJI, MASAAKI、SASAKI, SHIGERU、INAMOTO, NAOKI

  DOI：——

  日期：——
• APPEL, R.;IMMENKEPPEL, M., Z. ANORG. UND ALLG. CHEM., 553,(1987) N 10, 7-14
  作者：APPEL, R.、IMMENKEPPEL, M.

  DOI：——

  日期：——