4-(trans-but-1-en-3-ynyl)-N,N-dimethylaniline

• 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: 4-(trans-but-1-en-3-ynyl)-N,N-dimethylaniline
• 英文别名: 4-(4-but-1-en-3-yn-1-yl)-N,N-dimethylaniline；4-[(E)-but-1-en-3-ynyl]-N,N-dimethylaniline
• 化学式: C₁₂H₁₃N
• 分子量: 171.242
• InChiKey: UPNUDOKUSWLCLY-AATRIKPKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  3.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-(trans-but-1-en-3-ynyl)-N,N-dimethylaniline 以 二氯甲烷 为溶剂， 生成 [RuCl(CO)(4-phenylpyridine)(PPh3)2(CH=CHCH=CHC6H4-NMe2-p)]
  参考文献：
  名称：

  Synthesis and Second-Order NLO Properties of Donor−Acceptor σ-Alkenyl Ruthenium Complexes

  摘要：

  The compounds p-R-C(6)H(4)-CHCH-CC-TMS (R = NO(2), N(CH(3))(2), OCH(3)) were obtained from Wittig olefination of TMS-CC-CH(2)PPh(3)Br with p-R-C(6)H(4)-CHO in THF, which can be desilylated to give p-R-C(6)H(4)-CHCH-CC-H. Treatment of RuHCl(CO)(PPh(3))(3) with p-R-C(6)H(4)-CHCH-CC-H produced RuCl(CO)(PPh(3))(2)(CHCH-CHCH-C(6)H(4)-R-p). The later complexes reacted with 4-phenylpyridine (PhPy), 2,6-(Ph(2)PCH(2))(2)C(5)H(3)N (PMP), and KTp (Tp = hydridotris(pyrazolyl)borate) to give RuCl(CO)(PhPy)(PPh(3))(2) (CHCH-CHCH-C(6)H(4)-R-p), RuCl(CO)(PMP)(CHCH-CHCH-C(6)H(4)-R-p), and RuTp(CO)(PPh(3)) (CHCH-CHCH-C(6)H(4)-R-p), respectively. The structure of RuTp(CO)(PPh(3))(CHCH-CHCH-C(6)H(4)-R-p) (R = N(CH(3))(2), 7b) has been confirmed by X-ray diffraction. The NLO properties (hyper-Rayleigh scattering measurements) of the complexes 5, 6, and 7 reveal that changes induced in the ligands of ruthenium (5a-7a or 5b,6b) have a large impact on the hyperpolarizability.

  DOI：

  10.1021/om0605736

文献信息

• Synthesis and Second-Order NLO Properties of Donor−Acceptor σ-Alkenyl Ruthenium Complexes
  作者：Ping Yuan、Jun Yin、Guang-ao Yu、Quanyuan Hu、Sheng Hua Liu

  DOI：10.1021/om0605736

  日期：2007.1.1

  The compounds p-R-C(6)H(4)-CHCH-CC-TMS (R = NO(2), N(CH(3))(2), OCH(3)) were obtained from Wittig olefination of TMS-CC-CH(2)PPh(3)Br with p-R-C(6)H(4)-CHO in THF, which can be desilylated to give p-R-C(6)H(4)-CHCH-CC-H. Treatment of RuHCl(CO)(PPh(3))(3) with p-R-C(6)H(4)-CHCH-CC-H produced RuCl(CO)(PPh(3))(2)(CHCH-CHCH-C(6)H(4)-R-p). The later complexes reacted with 4-phenylpyridine (PhPy), 2,6-(Ph(2)PCH(2))(2)C(5)H(3)N (PMP), and KTp (Tp = hydridotris(pyrazolyl)borate) to give RuCl(CO)(PhPy)(PPh(3))(2) (CHCH-CHCH-C(6)H(4)-R-p), RuCl(CO)(PMP)(CHCH-CHCH-C(6)H(4)-R-p), and RuTp(CO)(PPh(3)) (CHCH-CHCH-C(6)H(4)-R-p), respectively. The structure of RuTp(CO)(PPh(3))(CHCH-CHCH-C(6)H(4)-R-p) (R = N(CH(3))(2), 7b) has been confirmed by X-ray diffraction. The NLO properties (hyper-Rayleigh scattering measurements) of the complexes 5, 6, and 7 reveal that changes induced in the ligands of ruthenium (5a-7a or 5b,6b) have a large impact on the hyperpolarizability.