dipentyl 4,5-bis((trimethylsilyl)ethynyl)-1,2-benzenedicarboxylate | 908382-55-8

• 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: dipentyl 4,5-bis((trimethylsilyl)ethynyl)-1,2-benzenedicarboxylate
• CAS: 908382-55-8
• 化学式: C₂₈H₄₂O₄Si₂
• 分子量: 498.81
• InChiKey: GTZOZTHZPCDICL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.84
• 重原子数：
  34.0
• 可旋转键数：
  10.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  dipentyl 4,5-bis((trimethylsilyl)ethynyl)-1,2-benzenedicarboxylate 在 氢氧化钾 、 四丁基溴化铵 作用下， 以 二氯甲烷 为溶剂， 生成 dipentyl 4,5-diethynyl-1,2-benzenedicarboxylate
  参考文献：
  名称：

  Spectroscopic properties of macrocyclic oligo(phenyldiacetylenes)-II. Synthesis and theoretical study of diacetylenic dehydrobenzoannulene derivatives with weak electron-donor and -acceptor groups

  摘要：

  Diacetylenic dehydrobenzo[12]annulene and dehydrobenzo[18]annulene derivatives with electron-donor and -acceptor groups were synthesized (including push-pull Eglinton-Galbraith dimer derivative 1c) via an oxidative coupling reaction, and spectroscopically and structurally characterized. The solid-solid phase transition in 1b has been revealedat 45 degrees C by DSC measurements. Its room temperature crystal structure has been solved by X-ray diffraction measurements. The H-1 and C-13 NMR chemical shifts, UV/vis and infrared absorption spectra and Raman scattering spectra have been analyzed by using ground-state DFT calculations. The strongest absorptions in the UV/vis spectra of I and 2 most probably are not due to the HOMO -> LUMO excitations but due to the (HOMO-1)-> LUMO and HOMO ->(LUMO + 1) excitations. The substitution effects on the electronic charge distribution of the all-carbon annulenic cores can be particularly well observed in the distribution of IR intensities in the region of acetylenic stretching vibrations. IR intensities are thus useful in studying the extent of resonance interactions also in acetylenic macrocycles. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.01.049
• 作为产物：
  描述：

  戊醇 在 bis(triphenylphosphine)palladium(II) dichloride copper(l) iodide 、 硫酸 、 二异丙胺 作用下， 生成 dipentyl 4,5-bis((trimethylsilyl)ethynyl)-1,2-benzenedicarboxylate
  参考文献：
  名称：

  Spectroscopic properties of macrocyclic oligo(phenyldiacetylenes)-II. Synthesis and theoretical study of diacetylenic dehydrobenzoannulene derivatives with weak electron-donor and -acceptor groups

  摘要：

  Diacetylenic dehydrobenzo[12]annulene and dehydrobenzo[18]annulene derivatives with electron-donor and -acceptor groups were synthesized (including push-pull Eglinton-Galbraith dimer derivative 1c) via an oxidative coupling reaction, and spectroscopically and structurally characterized. The solid-solid phase transition in 1b has been revealedat 45 degrees C by DSC measurements. Its room temperature crystal structure has been solved by X-ray diffraction measurements. The H-1 and C-13 NMR chemical shifts, UV/vis and infrared absorption spectra and Raman scattering spectra have been analyzed by using ground-state DFT calculations. The strongest absorptions in the UV/vis spectra of I and 2 most probably are not due to the HOMO -> LUMO excitations but due to the (HOMO-1)-> LUMO and HOMO ->(LUMO + 1) excitations. The substitution effects on the electronic charge distribution of the all-carbon annulenic cores can be particularly well observed in the distribution of IR intensities in the region of acetylenic stretching vibrations. IR intensities are thus useful in studying the extent of resonance interactions also in acetylenic macrocycles. (c) 2006 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2006.01.049