| 1364512-17-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫吡喃类
• CAS: 1364512-17-3
• 化学式: C₄₄H₄₂S₂
• 分子量: 634.949
• InChiKey: HKSIZSLTBUKAIN-UHFFFAOYSA-N

反应信息

• 作为反应物：
  描述：

  在 溴 作用下， 以 二氯甲烷 为溶剂， 生成 4,4'-{(1,2-vinylen)bis[2,6-di(p-ethylphenyl)thiapyrylium]}dibromide
  参考文献：
  名称：

  Nature of the lowest electron transitions in the linear conjugated systems derivatives of 2,6-diphenylthiapyrylium: Cationic trimethinecyanine, neutral ethylene, its dication and cation-radical

  摘要：

  A series of linear conjugated systems of different types containing the 2,6-diphenylthiapyrylium residues as terminal groups have been synthesized and investigated by the combined spectral and quantum-chemical methods. The analysis of calculated by ab initio and semi-empirical methods of their molecular geometry and electron structure, and nature of the lowest electron transitions has shown that four types, cationic cyanine, neutral polyene, polyene-dication and cationic polyene-radical differ fundamentally each other by the charge distribution and alternation of bond lengths along pi-electron system, as well as by nature of their lowest electron transitions and hence of shapes of the absorption bands. It was established the cyanine-like similarity of the "middle" high intensive and narrow spectral band for the cationic polyene-radical and cyanine dye, whereas the polyene with the close electron shell exhibit the comparatively wide longwavelength bands. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.06.036
• 作为产物：
  描述：

  2,6-(p-ethyl)phenyl-4-methylthiapyrylium tetrafluoroborate 以 吡啶 为溶剂， 生成
  参考文献：
  名称：

  Nature of the lowest electron transitions in the linear conjugated systems derivatives of 2,6-diphenylthiapyrylium: Cationic trimethinecyanine, neutral ethylene, its dication and cation-radical

  摘要：

  A series of linear conjugated systems of different types containing the 2,6-diphenylthiapyrylium residues as terminal groups have been synthesized and investigated by the combined spectral and quantum-chemical methods. The analysis of calculated by ab initio and semi-empirical methods of their molecular geometry and electron structure, and nature of the lowest electron transitions has shown that four types, cationic cyanine, neutral polyene, polyene-dication and cationic polyene-radical differ fundamentally each other by the charge distribution and alternation of bond lengths along pi-electron system, as well as by nature of their lowest electron transitions and hence of shapes of the absorption bands. It was established the cyanine-like similarity of the "middle" high intensive and narrow spectral band for the cationic polyene-radical and cyanine dye, whereas the polyene with the close electron shell exhibit the comparatively wide longwavelength bands. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.06.036