1,2,3,4,5,6,7-Octaheptaene-1,8-diylidene | 107603-01-0

• 分子结构分类: 有机化合物 - 碳化物
• 英文名称: 1,2,3,4,5,6,7-Octaheptaene-1,8-diylidene
• 英文别名: carbon cluster；carbon
• CAS: 107603-01-0；159562-58-0
• 化学式: C₈
• 分子量: 96.088
• InChiKey: GPNVKICCRYWQGQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.09
• 重原子数：
  8.0
• 可旋转键数：
  0.0
• 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 gas 为溶剂， 生成 tricarbon 、 carbon 、 1,2,3,4,5,6,7-Octaheptaene-1,8-diylidene 、 carbon cluster 、 hexa-1,3,5-triyne
  参考文献：
  名称：

  Correlation of infrared and UV-visible bands of matrix-isolated carbon clusters

  摘要：

  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.

  DOI：

  10.1021/j100160a030

文献信息

• Laboratory Infrared Observation of Linear C₇S Carbon−Sulfur Cluster in Solid Argon
  作者：Haiyan Wang、Jan Szczepanski、Philip J. Brucat、Martin T. Vala

  DOI：10.1021/jp030752q

  日期：2003.12.1

  The linear carbon-sulfur cluster C 7 S has been generated by pulsed laser evaporation of a carbon/sulfur mixture, deposited in an argon matrix at 12 K, and studied by Fourier transform infrared spectroscopy. Three new vibrational bands at 2088.1, 1913.6, and 1256.1 cm - 1 have been observed. Using density functional and ab initio theoretical methods, these three bands have been assigned to the ν 2

  线性碳硫簇 C 7 S 是通过碳/硫混合物的脉冲激光蒸发产生的，在 12 K 下沉积在氩基体中，并通过傅里叶变换红外光谱进行研究。在 2088.1、1913.6 和 1256.1 cm - 1 处观察到三个新的振动带。使用密度泛函和从头算理论方法，这三个波段已分别分配给线性 C 7 S 的 ν 2 (σ)、ν 3 (σ) 和 ν 5 (σ) 基本拉伸模式。这些分配具有已通过 1 3 C 同位素位移得到证实。提出了通过 C、S 和 CS 物种与已经形成的 C n S 和 C n 碳硫和碳簇的加成反应在基质中形成 C 7 S 的可能机制。最后，