6,8-dinitro-1',1',3'-trimethylspiro[2H-1-benzopyran-2,2'-indoline] | 252032-10-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 6,8-dinitro-1',1',3'-trimethylspiro[2H-1-benzopyran-2,2'-indoline]
• 英文别名: 1',3',3'-Trimethyl-6,8-dinitrospiro[3,4-dihydrochromene-2,2'-indole]
• CAS: 252032-10-3
• 化学式: C₁₉H₁₉N₃O₅
• 分子量: 369.377
• InChiKey: IFUGMUDQSHVSLP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  27
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  104
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2,4-Dinitro-6-[2-[1,3,3-trimethyl-1,3-dihydro-indol-(2E)-ylidene]-eth-(E)-ylidene]-cyclohexa-2,4-dienone 以35%的产率得到6,8-dinitro-1',1',3'-trimethylspiro[2H-1-benzopyran-2,2'-indoline]
  参考文献：
  名称：

  Reaction Dynamics of a Molecular Switch Unveiled by Coherent Two-Dimensional Electronic Spectroscopy

  摘要：

  Coherent two-dimensional electronic spectroscopy is usually employed on molecular species with fixed geometric configuration. Here we present two-dimensional Fourier-transform electronic spectra of dissolved 6,8-dnitro-1',3',3'-trimethylspiro[2H-1-benzopyran-2,2'-indoline] (6,8-dinitro-BIPS), a photochromic system present in two ring-open forms differing in the cis/trans configuration of a double bond, which both undergo a photoinduced ring closure. The two-dimensional spectra, recorded with 20 fs pump pulses centered at 605 nm and a supercontinuum probe covering the complete visible spectral range, allow for a detailed analysis of the photophysics and photochemistry of the two isomers and directly reveal that cis/trans isomerization among them does not play a major role. This experiment demonstrates the potential of two-dimensional electronic spectroscopy for reactive processes.

  DOI：

  10.1021/ja2032037