carbon cluster | 102508-17-8

• 分子结构分类: 有机化合物
• 英文名称: carbon cluster
• 英文别名: 1,3,5,7-Cyclooctatetrayne；cyclooctatetrayne
• CAS: 102508-17-8
• 化学式: C₈
• 分子量: 96.088
• InChiKey: GRSMROYMIMVIMS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  甲烷 以 gaseous matrix 为溶剂， 生成 carbon cluster
  参考文献：
  名称：

  固体氩1中环状C 8的振动光谱

  摘要：

  从2000年至3000 K之间循环的烤箱中散发出的固体碳和粉末状碳的蒸气与氩气共冷凝到保持在10 K的CsI基板上。循环过程产生了多层的基质，其高碳密度区域与碳层交替出现氩气 FTIR测量，包括同位素数据，通过从头计算支持，允许在1817.8厘米观察到带的分配-1到ν 12（E û）基本环状的C的8。

  DOI：

  10.1016/s0009-2614(98)01409-2

文献信息

• Detection of cyclic carbon clusters. II. Isotopic study of the ν12(eu) mode of cyclic C8 in solid Ar
  作者：S. L. Wang、C. M. L. Rittby、W. R. M. Graham

  DOI：10.1063/1.474945

  日期：1997.11.8

  The cyclic C8 cluster was detected and identified for the first time in Fourier transform infrared spectra of the products from the laser evaporation of C13/C12 rods trapped in Ar at ∼10 K. Measurements on spectra produced using both C12- and C13-enriched rods combined with ab initio predictions have resulted in the assignment of the most intense infrared active mode, ν12(eu)=1844.2 cm−1 of the cyclic C8 isomer with C4h symmetry. A new isotopic perturbation model (IPM) in which normal mode information from ab initio calculations is combined with experimental vibrational frequencies was developed in order to investigate the isotopic vibrational spectrum that is complicated by the fact that the mode is doubly degenerate and mixes with two infrared inactive modes lying nearby. The assignment of ν12(eu) is based on excellent agreement of the frequency, C13 isotopic shifts, and relative intensities with the predictions of earlier density functional theory (DFT) calculations and perturbation treated DFT/B3LYP/cc-pVTZ calculations using the IPM model carried out in the present study.
• Vibrational spectra of cyclic C8 in solid argon1Presented in part at the 52nd Ohio State University International Symposium on Molecular Spectroscopy, Columbus, OH, 16–20 June 1997.1
  作者：José Domingo Presilla-Márquez、Jessica Harper、Jeffrey A. Sheehy、Patrick G. Carrick、C.William Larson

  DOI：10.1016/s0009-2614(98)01409-2

  日期：1999.2

  Vapors from solid and powdered carbon, emitted from an oven cycled between 2000 and 3000 K, were co-condensed with argon onto a CsI substrate maintained at 10 K. The cycling process produced a multilayered matrix with regions of high carbon density alternating with layers of argon. FTIR measurements including isotopic data, supported by ab initio calculations, allow the assignment of a band observed

  从2000年至3000 K之间循环的烤箱中散发出的固体碳和粉末状碳的蒸气与氩气共冷凝到保持在10 K的CsI基板上。循环过程产生了多层的基质，其高碳密度区域与碳层交替出现氩气 FTIR测量，包括同位素数据，通过从头计算支持，允许在1817.8厘米观察到带的分配-1到ν 12（E û）基本环状的C的8。