2-(benzylsulfinylmethyl)-4,4-dimethyl-5H-1,3-oxazole | 139623-32-8

• 英文名称: 2-(benzylsulfinylmethyl)-4,4-dimethyl-5H-1,3-oxazole
• CAS: 139623-32-8
• 化学式: C₁₃H₁₇NO₂S
• 分子量: 251.349
• InChiKey: YSZUZXCYDFRKIB-UHFFFAOYSA-N

物化性质

• 沸点：
  423.6±38.0 °C(Predicted)
• 密度：
  1.20±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.14
• 重原子数：
  17.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  38.66
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-ferrocenyl-2-propenal 、 2-(benzylsulfinylmethyl)-4,4-dimethyl-5H-1,3-oxazole 在 LiN{CH(CH₃)2}2 作用下， 生成 1-benzylsulfino-1-(4,4'-dimethyloxazolinyl)-4-ferrocenyl-butadiene
  参考文献：
  名称：

  Molecular hyperpolarizabilities of new bimetallic ferrocenyl derivatives

  摘要：

  We have investigated the influence of complexation of ferrocenyl derivatives on the second-order hyperpolarizabilities beta. This was performed using dc electric field induced second harmonic generation (EFISHG) technique at 1.34 and 1.9 mum. For these new bimetallic ferrocenyl derivatives, significantly increased beta values were observed. Our best beta value (123.5 x 10(-30) esu at 1.34 mum) is comparable to the highest reported values for organometallic complexes. The nature of the second metal ion has a weak influence on the beta values, in consequence to the change of geometry of the associated complex. The validity of the two-level model has been examined in detail: we found that it applies fairly well for the monometallic complexes if one takes into account only the low energy MLCT transition but the contribution of upper levels cannot be ruled out for bimetallic complexes.

  DOI：

  10.1016/0301-0104(92)80209-e

文献信息

• Synthesis and nonlinear optical properties of new bimetallic iron/palladium complexes
  作者：G. Doisneau、G. Balavoine、T. Fillebeen-Khan、J.-C. Clinet、J. Delaire、I. Ledoux、R. Loucif、G. Puccetti

  DOI：10.1016/0022-328x(91)86414-l

  日期：1991.12

  Two new ferrocenyl derivatives. (Z)-[1-(benzylthio)-1-(4',4'-dimethyl-oxazolinyl)-2-ferrocenyl]ethylene (3) and (Z)-[1-(benzylsulfino)-1-(4',4'-dimethyloxazolinyl)-2-ferrocenyl]ethylene (4) have been synthesized. On complexation with PdCl2 these yield new bimetallic complexes 5 and 6 respectively. Non-linear optical properties measured by the EFISH technique show an enhanced molecular hyperpolarizability upon complexation. leading to higher values for beta-0.