| 144857-71-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• CAS: 144857-71-6；334865-92-8；334865-93-9；334865-91-7；300682-37-5
• 化学式: C₆₀*N
• 分子量: 734.667
• InChiKey: PICKWTAZRCFWIC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.25
• 重原子数：
  61.0
• 可旋转键数：
  0.0
• 环数：
  32.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  30.5
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  、 2-溴-1,3-茚二酮 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 生成
  参考文献：
  名称：

  通过内嵌富勒烯衍生物中的超精细耦合进行多处理量子计算

  摘要：

  具有长相干时间的内嵌氮富勒烯的化学衍生物被用来证明量子计算的多重处理，其中不同的能量跃迁子群被超精细耦合划分。协同组合并行计算的结果可以实现 DJ 算法的量子纠错和不同类型量子门的多任务量子位操作。

  DOI：

  10.1002/anie.202212939
• 作为产物：
  描述：

  氮 、 足球烯 以 neat (no solvent) 为溶剂， 以0.02%的产率得到
  参考文献：
  名称：

  Nitrogen Radio Frequency Plasma Processing of Fullerenes

  摘要：

  Nitrogen radio frequency (rf) plasma processing of C-60 in the formation of the nitrogen endohedral complex ((NC60)-C-@) and C60N adducts was fully examined with spectroscopic methodology and molecular orbital calculations. (NC60)-C-@ formation was achieved using an internal parallel plate electrode type of capacitively coupled nitrogen rf plasma,(1) whereas this was impossible when using an external ring electrode type of capacitively coupled rf nitrogen plasma. This experimental observation suggests that the formation of (NC60)-C-@ in the internal parallel plate plasma system stems from the steep charge gradient around the rf cathode electrode induced by the self-bias effect, which promotes accelerated collisions of N+ with C-60. Another important nitrogen rf plasma-induced process is the formation of C60N adducts. The formation and relative stabilities of internal and external C60N adducts and (NC60)-C-@ were fully examined with the aid of MO calculations at a semiempirical approximation level, and the calculation was further extended to the plasma processing Of C-70. The calculation suggested that a C-60 polymer is abundantly formed in a nitrogen rf plasma in which the nitrogen plays an important role in the intermolecular cross-linking of C-60, derived from the radical addition and/or recombination reaction of the C60N adduct. The polymer formation was clearly supported by the observation of the peaks attributable to the nitrogen-containing C-60 dimers in the time-of-flight mass spectra observed on the carbonaceous deposits formed in the nitrogen rf plasma.

  DOI：

  10.1021/jp035985w

文献信息

• Probing the Dipolar Coupling in a Heterospin Endohedral Fullerene–Phthalocyanine Dyad
  作者：Shen Zhou、Masanori Yamamoto、G. Andrew D. Briggs、Hiroshi Imahori、Kyriakos Porfyrakis

  DOI：10.1021/jacs.5b11641

  日期：2016.2.3

  quantum information processing, for which tunable dipolar coupling is required. We have linked these two spin qubit candidates together and characterized the resulting electron paramagnetic resonance properties, including the spin dipolar coupling between the fullerene spin and the copper spin. Having interpreted the distance-dependent coupling strength quantitatively and further discussed the antiferromagnetic

  顺磁性内嵌富勒烯和酞菁 (Pc) 配合物是分子量子信息处理的有前途的构建块，为此需要可调偶极耦合。我们将这两个自旋量子位候选者联系在一起，并表征了由此产生的电子顺磁共振特性，包括富勒烯自旋和铜自旋之间的自旋偶极耦合。定量解释了距离相关的耦合强度并进一步讨论了 CuPc 部分的反铁磁聚集效应，我们展示了两种调整此类二元系统中偶极耦合的方法：改变间隔基团和调整溶液浓度。
• Chemistry at the Nanoscale: Synthesis of an N@C60-N@C60 Endohedral Fullerene Dimer
  作者：B. J. Farrington、M. Jevric、G. A. Rance、A. Ardavan、A. N. Khlobystov、G. A. D. Briggs、K. Porfyrakis

  DOI：10.1002/anie.201107490

  日期：2012.4.10

  3‐dipolar cycloaddition reaction of the rare endohedral fullerene N@C60 to an oligo(p‐phenylene polyethylene) bis(aldehyde) using a novel amino acid derivative as an anchoring group is reported. The method provides the first example of a chemically linked, two‐spin‐center N@C60–N@C60 molecule (see picture). Assessment of this platform as an element of a quantum computing register is attractive.

  使笼子晃动：使用新型氨基酸衍生物作为锚定基团，稀有的内面富勒烯N @ C 60与低聚对苯乙撑双（醛）的快速单锅双1,3-偶极环加成反应为报告。该方法提供了化学连接的，两个自旋中心N @ C 60 –N @ C 60分子的第一个例子（见图）。将该平台作为量子计算寄存器的组成部分进行评估是很有吸引力的。
• `Nitrogen doped' C60 dimers (N@C60–C60)
  作者：B. Goedde、M. Waiblinger、P. Jakes、N. Weiden、K.-P. Dinse、A. Weidinger

  DOI：10.1016/s0009-2614(00)01406-8

  日期：2001.2

  The formation of C(60) dimers with a nitrogen atom in one of the C(60) cages is studied. The dimers are produced by ball milling of a mixture of N@C(60) With C(60) and a suitable additive. The products are purified by high pressure liquid chromatography (HPLC) and identified by UV/Vis and IR spectroscopy. Electron paramagnetic resonance (EPR) measurements show that nitrogen remains in C60 during the dimerization and keeps its atomic configuration. A slight deformation of the electron shell reflecting the distortion of the cage is observed. The optimization of the dimer formation is described. (C) 2001 Elsevier Science B.V. All rights reserved.
• Probing the zero-field splitting in the ordered N@C60 in buckycatcher C60H28 studied by EPR spectroscopy
  作者：Jiahui Yang、Pengbo Feng、Andrzej Sygula、Wolfgang Harneit、Ji-Hu Su、Jiangfeng Du

  DOI：10.1016/j.physleta.2012.04.014

  日期：2012.4

  The electronic structure of the endohedral fullerene N-14@C-60 spatially ordered in the crystal state by its supramolecular assembly with a buckycatcher C60H28 was investigated by X-band electron paramagnetic resonance (EPR) spectroscopy. The zero-field splitting (ZFS) found in the complex is significantly enhanced in comparison to the earlier reported data for the analogous systems. The large ZFS, presumably induced by the molecular order in the supramolecular complex makes it an attractive material for the future quantum control and coherence studies. (C) 2012 Elsevier B.V. All rights reserved.