fullerene | 147230-79-3

• 分子结构分类: 有机化合物
• 英文名称: fullerene
• CAS: 147230-79-3；205262-66-4；205453-44-7；950746-05-1
• 化学式: C₈₂
• 分子量: 984.902
• InChiKey: RRGSYZPTBZKLKH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.67
• 重原子数：
  82.0
• 可旋转键数：
  0.0
• 环数：
  43.0
• 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

• 作为反应物：
  描述：

  fullerene 在 氯化锑(V) 作用下， 以 甲苯 为溶剂， 生成 ^⧣39173C82Cl28
  参考文献：
  名称：

  五边形稠合的 C82 富勒烯衍生物的结构化学 #39173C82(CF3)14,16,18 和 #39173C82Cl28

  摘要：

  富勒烯 C 82最稳定的孤立五角规则 (IPR) 异构体的高温氯化，C 2 -C 82 (3)，总是产生非 IPR #39173 C 82 Cl 28，其中包含一个五边形-五边形融合碳笼。#39173 C 82 Cl 28的高温三氟甲基化和随后的 HPLC 分离导致八种#39173 C 82 (CF 3 ) n ( n = 14, 16, 18) 化合物的分离和结构解析。#39173 C的结构化学82 (CF 3 ) 14,16,18和#39173 C 82 Cl 28的特征在于五边形-五边形融合区域中加成模式的变化。在剩余笼区中添加CF 3的区域化学类似于已知的 IPR C 82 (3)(CF 3 ) n化合物。理论计算表明，#39173 C 82 (CF 3 ) n具有比异构 IPR 衍生物更低的热力学稳定性。

  DOI：

  10.1021/acs.inorgchem.2c04259
• 作为产物：
  描述：

  甲烷 在 Eu₂O₃ 作用下， 以 neat (no solvent) 为溶剂， 生成 fullerene
  参考文献：
  名称：

  Structure and transport properties of isomer-separatedC82

  摘要：

  Structure of isomer-separated crystalline C-82 has been studied by powder x-ray diffraction with synchrotron radiation. The Rietveld refinement was achieved by assuming a simple cubic lattice (space group Pa (3) over bar). The C-2(a) symmetry for the C-82 molecule was supported in this analysis. Transport properties of thin film of C-82 have been studied by resistivity measurement. The thin film showed a narrow-gap semiconductorlike behavior with gap energy of 0.43 eV. The field effect transistor (FET) of a C-82 thin film showed an n-channel normally-on depletion-type behavior, and the mobility was 1.9x10(-3) cm(2) V-1 s(-1) whose value was one of the largest mu among normally-on FETs with fullerenes. A hopping transport was found as channel conduction for the C-82 FET above 150 K.

  DOI：

  10.1103/physrevb.69.165412

文献信息

• Facile Separation and Crystal Structure Determination of C2-C82(3) Fullerene
  作者：Karolin Ziegler、Konstantin Yu Amsharov、Ivan Halasz、Martin Jansen

  DOI：10.1002/zaac.201100197

  日期：2011.9

  A report of the facile separation of C2-C82(3) fullerene is given, which has resulted in the isolation of isomerically pure C82(3) on a preparative scale, avoiding time consuming recycling procedures. By single-crystal X-ray analysis of C82(3)·Ni(OEP) (Nickel octaethylporphyrine) the first crystal structure containing pristine C82(3) has been revealed.

  给出了 C2-C82(3) 富勒烯的轻松分离的报告，这导致在制备规模上分离异构纯 C82(3)，避免了耗时的回收程序。通过 C82(3)·Ni(OEP)（八乙基卟啉镍）的单晶 X 射线分析，揭示了含有原始 C82(3) 的第一个晶体结构。
• Skeletal Transformation of Isolated Pentagon Rule (IPR) Fullerene C₈₂ into Non-IPR C₈₂Cl₂₈ with Notably Low Activation Barriers
  作者：Ilya N. Ioffe、Olga N. Mazaleva、Lev N. Sidorov、Shangfeng Yang、Tao Wei、Erhard Kemnitz、Sergey I. Troyanov

  DOI：10.1021/ic301650j

  日期：2012.11.5

  A novel case of chlorination-promoted skeletal transformation in higher fullerenes is reported. Chlorination of C-82 [isolated pentagon rule (IPR) isomer no. 3] with SbCl5 results in two consecutive Stone-Wales rearrangements into non-IPR C82Cl28 with one pair of fused pentagons. An extensive theoretical study of the transformation pathways in C-82 revealed that the thermodynamically favorable rearrangement into non-IPR C82Cl28 needs a comparatively low activation energy.
• An Epilogue on the C₇₈-Fullerene Family: The Discovery and Characterization of an Elusive Isomer
  作者：Kalin S. Simeonov、Konstantin Yu. Amsharov、Evangelos Krokos、Martin Jansen

  DOI：10.1002/anie.200801922

  日期：2008.8.4