carbon | 129066-02-0

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物
• 英文名称: carbon
• 英文别名: carbon cluster
• CAS: 129066-02-0
• 化学式: C₉
• 分子量: 108.099
• InChiKey: CRNNQLQRPCBBLW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.73
• 重原子数：
  9.0
• 可旋转键数：
  6.0
• 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 gaseous matrix 为溶剂， 生成 carbon
  参考文献：
  名称：

  C9集群：结构和红外频率。

  摘要：

  在这封信中，我们宣布了C9的第一个结构特征，C9是被预测具有线性基态的最大簇。我们已使用超音速碳簇射流的红外二极管激光吸收光谱法测量了C9线性1 sigma g（+）地电子状态下nu 6（sigma u）反对称拉伸基本跃迁的51条线。测得的基态旋转常数[429.30（50）MHz]表示有效的CC键长度为1.278 68（75）埃，与从头算理论非常吻合，并且与该簇中的对苯二酚键一致。另外，发现该分子具有异常大的基态和上态畸变常数，并且在上态下观察到几个离散的扰动。

  DOI：

  10.1063/1.459271

文献信息

• Infrared laser spectroscopy of jet‐cooled carbon clusters: The ν₅ band of linear C₉
  作者：A. Van Orden、R. A. Provencal、F. N. Keutsch、R. J. Saykally

  DOI：10.1063/1.472470

  日期：1996.10.15

  The nu 5 antisymmetric stretching vibration of 1 sigma+g C9 has been observed using direct infrared diode laser absorption spectroscopy of a pulsed supersonic cluster beam. Twenty-eight rovibrational transitions measured in the region of 2079-2081 cm-1 were assigned to this band. A combined least squares fit of these transitions with previously reported nu 6 transitions yielded the following molecular

  使用脉冲超音速簇光束的直接红外二极管激光吸收光谱法已经观察到1 sigma + g C9的nu 5反对称拉伸振动。在2079-2081 cm-1区域中测得的28个旋转振动跃迁被指定给该频带。这些跃迁与先前报告的nu 6跃迁的组合最小二乘拟合得出nu 5谱带的以下分子常数：nu 0 = 2 079.673 58（17）cm-1，B“ = 0.014 321 4（10）cm-1 ，and B'= 0.014 288 9（10）cm-1。相对于nu 6，nu 5谱带的IR强度为0.108 +/- 0.006。相对强度的理论预测在很大程度上取决于的水平。理论运用
• 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.
• Reaction of the C3 carbon cluster with benzene
  作者：Jan Szczepanski、Haiyan Wang、Martin Vala

  DOI：10.1016/j.chemphys.2004.04.028

  日期：2004.8

  Benzene and C-3 are both known to exist in the interstellar medium (ISM). Their reaction has been studied here in cryogenic matrices using Fourier transform infrared (FT-IR) absorption spectroscopy. The reaction produced a weakly bonded complex for which a C-C asymmetric stretch vibrational frequency in the C-3 unit is shifted to lower energy (vs. uncomplexed C-3) by 4.5 and 1.6 cm(-1) in Ar and Kr matrices, respectively. The singlet potential surface of the C-3 + C6H6 reaction was partially mapped using density functional theory (DFT) theory (B3LYP with 6-31G** and 6-311 + G**). Although thirteen stable products are predicted, only two agree satisfactorily with the observed small shift and the isotopomer frequencies of C-13-substituted C-3 . C6H6 complexes. Products formed by the rearrangement of the complex's components apparently have no (or very low) entrance barriers. Finally, a low energy reaction pathway has been computed for the production of a dehydrogenated PAH (with an indene framework) from the reaction of the complexed C-3 and C6H6 moieties. Indene has been observed previously in the discharge reactions of benzene where C-3 has also been produced. (C) 2004 Elsevier B.V. All rights reserved.