[6,6-dibromo-5-(4-methoxy-phenyl)-hex-5-ene-1,3-diynyl]-trimethyl-silane | 835874-31-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: [6,6-dibromo-5-(4-methoxy-phenyl)-hex-5-ene-1,3-diynyl]-trimethyl-silane
• 英文别名: [6,6-dibromo-5-(4-methoxyphenyl)hex-5-en-1,3-diynyl]-trimethylsilane
• CAS: 835874-31-2
• 化学式: C₁₆H₁₆Br₂OSi
• 分子量: 412.196
• InChiKey: QEYSYSUPFAYXEQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.04
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  [6,6-dibromo-5-(4-methoxy-phenyl)-hex-5-ene-1,3-diynyl]-trimethyl-silane 在 正丁基锂 、 potassium carbonate 作用下， 以 四氢呋喃 、 甲醇 、 正己烷 为溶剂， 反应 2.0h， 生成 p-Methoxy-phenyl-hexatriin
  参考文献：
  名称：

  Synthesis, Structure, and Nonlinear Optical Properties of Diarylpolyynes

  摘要：

  A series of alpha,omega-diarylpolyynes has been synthesized. In addition to the synthesis of three hexaynes (3a-c), a notably improved synthesis of 1,16-diphenylhexadecaoctayne (5) is described. The third-order nonlinear optical characteristics for these molecules have been studied and show a substantial increase in molecular hyperpolarizability (gamma) as a function of increasing length. The unusual solid-state structures of compounds 3a and 3b are reported.

  DOI：

  10.1021/ol047931q
• 作为产物：
  描述：

  大茴香酸 在 三氯化铝 、 氯化亚砜 、 三乙胺 、 三苯基膦 作用下， 以 二氯甲烷 为溶剂， 反应 5.5h， 生成 [6,6-dibromo-5-(4-methoxy-phenyl)-hex-5-ene-1,3-diynyl]-trimethyl-silane
  参考文献：
  名称：

  Synthesis, Structure, and Nonlinear Optical Properties of Diarylpolyynes

  摘要：

  A series of alpha,omega-diarylpolyynes has been synthesized. In addition to the synthesis of three hexaynes (3a-c), a notably improved synthesis of 1,16-diphenylhexadecaoctayne (5) is described. The third-order nonlinear optical characteristics for these molecules have been studied and show a substantial increase in molecular hyperpolarizability (gamma) as a function of increasing length. The unusual solid-state structures of compounds 3a and 3b are reported.

  DOI：

  10.1021/ol047931q

文献信息

• Synthesis, characterization, and solid-state polymerization of cross-conjugated octatetraynes
  作者：Yuming Zhao、Thanh Luu、Guy M. Bernard、Tyler Taerum、Robert McDonald、Roderick E. Wasylishen、Rik R. Tykwinski

  DOI：10.1139/v2012-075

  日期：2012.11

  6d) have been examined by X-ray crystallographic analysis. Parallel packing of the polyynes in the solid state indicates that four of the five samples are potentially suitable for topochemical polymerization, based on solid-state packing parameters θ, R, and d. Attempts to effect a solid-state reaction have been explored through UV–vis and γ-ray irradiation as well as thermal heating. The course of

  已经合成了两个系列的交叉共轭 1,3,5,7-辛四炔（1a-1l 和 6a-6d）。紫外-可见光谱分析表明，连接到交叉共轭骨架的悬垂基团对 λmax 能量几乎没有影响，无论这些基团是吸电子还是供电子。许多分离的产物很容易得到适用于 X 射线晶体学的晶体，五种衍生物（1k、1l、6a、6c 和 6d）的固态结构特性已通过 X 射线晶体学分析进行了检查。基于固态堆积参数 θ、R 和 d，固态聚炔的平行堆积表明五个样品中的四个可能适用于拓扑化学聚合。已经通过紫外线-可见光和 γ 射线照射以及热加热探索了实现固态反应的尝试。这些反应的过程通过差示扫描量热法 (DSC) 分析以及 UV-vis 和固态 13C NMR 光谱...