1,3,5-Heptatriyn-1-yl-7-ylidyne | 129066-01-9

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,3,5-Heptatriyn-1-yl-7-ylidyne
• 英文别名: 1,2,3,4,5,6-Heptahexaene-1,7-diylidene；carbon
• CAS: 129066-01-9；210417-83-7
• 化学式: C₇
• 分子量: 84.077
• InChiKey: VMKIIQXLZSJCEA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.57
• 重原子数：
  7.0
• 可旋转键数：
  4.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  graphite 以 neat (no solvent) 为溶剂， 生成 1,3,5-Heptatriyn-1-yl-7-ylidyne
  参考文献：
  名称：

  Neubauer-Guenther, P.; Giesen, T. F.; Schlemmer, S., Journal of Chemical Physics, p. 1 - 8

  摘要：

  DOI：

文献信息

• Identification of the ν1(σ) mode of linear GeC3Si
  作者：D. L. Robbins、C. M. L. Rittby、W. R. M. Graham

  DOI：10.1063/1.1495406

  日期：2002.8.22

  The first optical observation of a mixed germanium-silicon-carbon (GelSimCn) cluster has been made by trapping the products of the laser ablation of carbon/silicon/germanium rods in Ar at 10 K. The ν1(σ) C–C stretching mode of linear GeC3Si has been identified at 1939.0 cm−1. The assignment is confirmed by the very good agreement between Fourier transform infrared (FTIR) measurements of frequencies

  通过在 10 K 的 Ar 中捕获碳/硅/锗棒的激光烧蚀产物，对混合锗-硅-碳 (GelSimCn) 簇进行了首次光学观察。 ν1(σ) C-C 拉伸模式在 1939.0 cm-1 处确定了线性 GeC3Si。傅里叶变换红外 (FTIR) 频率和同位素位移测量与我们的量子理论计算预测之间的非常好的一致性证实了该分配。
• Fourier-transform infrared observation of SiCn chains. I. The ν4(σ) mode of linear SiC9 in Ar at 10 K
  作者：X. D. Ding、S. L. Wang、C. M. L. Rittby、W. R. M. Graham

  DOI：10.1063/1.479062

  日期：1999.6.15

  The linear SiC9 cluster has been detected for the first time in Fourier-transform infrared spectra observed when the products from the laser evaporation of Si/C rods were trapped in Ar at ∼10 K. Comparison of C13 isotopic shift measurements with the results of density functional theory calculations (DFT) confirms the identification of the ν4(σ) mode of SiC9 at 1935.8 cm−1.
• Correlation of infrared and UV-visible bands of matrix-isolated carbon clusters
  作者：Jan Szczepanski、Martin Vala

  DOI：10.1021/j100160a030

  日期：1991.4

  Carbon clusters, formed by Nd:YAG laser ablation of graphite, have been trapped in solid argon at 12 K. Using Fourier transform infrared and UV-visible spectrometers in a crossed beam configuration we have recorded the IR and UV-visible absorption spectra of the same carbon/Ar matrix and followed the growth and decay of bands in both regions as a function of matrix annealing temperature and initial preparation conditions. For the IR bands at 2164 and 1998 cm-1, previously attributed to linear C5 and nearly linear C-8 clusters, respectively, good correlations have been found with the 223- and 308-nm bands, respectively. The 2164-cm-1/223-nm correlation represents the first positive assignment for an electronic band due to C5. The similarity of the 223-nm band system with the so-called 217.5-nm interstellar "hump" has been noted and it is suggested that linear C5 clusters may be responsible for this much-discussed feature. Good correlations were also found for the 2039-cm-1/283-nm, 2039-cm-1/410-nm, and 1695-cm-1/586-nm pairs. The 2039-cm-1/410-nm bands are known to originate from C3, while the species responsible for the 1695-cm-1/586 nm pair is suggested to be a cyclic cluster of six or more carbons. A prominent UV band system at 247.1 nm has been correlated with an IR band at 2004-cm-1 and tentatively assigned to linear C-9.