(13)C-[60]fullerene | 137366-50-8

• 分子结构分类: 有机化合物
• 英文名称: (13)C-[60]fullerene
• 英文别名: (13)C[60]fullerene；carbon
• CAS: 137366-50-8
• 化学式: C₆₀
• 分子量: 780.0
• InChiKey: XMWRBQBLMFGWIX-BJTDDBKLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.88
• 重原子数：
  60.0
• 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：
  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：

  (13)C-[60]fullerene 、 以 氘代甲苯 为溶剂， 生成 1:1 inclusion complex of ⁽¹³⁾C₆₀ and (Zn(NC₄(CH₃)(C₆H₁₃)C(C₆H₄O(CH₂)3)C₄(CH₃)(C₆H₁₃)NCH)2)2
  参考文献：
  名称：

  Cyclic Dimers of Metalloporphyrins as Tunable Hosts for Fullerenes: A Remarkable Effect of Rhodium(III)

  摘要：

  DOI：

  10.1002/1521-3773(20010518)40:10<1857::aid-anie1857>3.0.co;2-y
• 作为产物：
  描述：

  甲烷-13C 以 neat (no solvent) 为溶剂， 生成 (13)C-[60]fullerene
  参考文献：
  名称：

  Raman-scattering study of isotopically engineered crystallineC60

  摘要：

  A high resolution Raman scattering study of the intramolecular phonons of crystalline C-60 is presented. Many of the Raman-active vibrations are richly structured, revealing a crystal field splitting both above and below the orientational ordering transition at 260 K. Much of the vibrational fine structure is also shown to be strongly influenced by the small amount of orientational, or merohedral, disorder which persists in the low-temperature phase. The impact of isotopic disorder is examined by the comparison of Raman spectra of single crystals made from naturally abundant carbon, 99.95% C-12, and 99.7% C-13, as well as a range of intermediate C-13 concentrations. The C-12(60) and C-13(60) spectra are identical, apart from a uniform softening of the C-13(60) vibrational energies by the factor (12/13)(1/2). As the C-13 concentration is increased from approximately zero, the bulk of the vibrational modes display only a softening in energy and a broadening in width. In sharp contrast to this expected behavior is the A(g)(2)-derived band which shows both a softening in energy and additional splittings with increasing C-13 content.

  DOI：

  10.1103/physrevb.54.920

文献信息

• Oxidation of [60]fullerene by cytochrome P450 chemical models
  作者：Takeshi Hamano、Tadahiko Mashino、Masaaki Hirobe

  DOI：10.1039/c39950001537

  日期：——

  Reaction of [60]fullerene in cytochrome P450 (P450) chemical model systems gives several oxidation products; sequential epoxidation occurs, and the second and third oxygen atoms are each introduced at a double bond adjacent to an existing epoxide.

  [60]富勒烯在细胞色素P450（P450）化学模型系统中的反应生成几种氧化产物；发生顺序环氧化，第二个和第三个氧原子分别引入到一个相邻于现有环氧化物的双键上。
• Supramolecular Fullerene-Porphyrin Chemistry. Fullerene Complexation by Metalated “Jaws Porphyrin” Hosts
  作者：Dayong Sun、Fook S. Tham、Christopher A. Reed、Leila Chaker、Peter D. W. Boyd

  DOI：10.1021/ja017555u

  日期：2002.6.1

  This new supramolecular recognition element is explored in discrete, soluble, coordinatively linked porphyrin and metalloporphyrin dimers. Jawlike clefts in these bis-porphyrins are effective hosts for fullerene guests. X-ray structures of the Cu complex with C60 and free-base complexes with C70 and a pyrrolidine-derivatized C60 have been obtained. The electron-rich 6:6 ring-juncture bonds of C60 show

  卟啉和富勒烯会自发地相互吸引。这种新的超分子识别元件在离散的、可溶性的、配位连接的卟啉和金属卟啉二聚体中进行了探索。这些双卟啉中的颚状裂缝是富勒烯客体的有效宿主。已获得与 C60 的 Cu 配合物和与 C70 和吡咯烷衍生的 C60 的游离碱配合物的 X 射线结构。C60 的富电子 6:6 环结键显示出异常接近卟啉或金属卟啉平面。甲苯溶液中的结合常数按 Fe(II) < Pd(II) < Zn(II) < Mn(II) < Co(II) < Cu(II) < 2H 的顺序增加，范围为 490-5200 M-1 . 出乎意料的是，游离碱卟啉与 C60 的结合比金属化卟啉更强。这归因于静电力，在很大程度上增强了 pi-pi 相互作用的范德华力。与金属的排序归因于溶剂化作用和弱相互作用力的微妙相互作用。解决了关于范德华力、电荷转移、静电引力和坐标键合的相对重要性的不同意见。这些研究产生的超分子设
• Dimeric Capsules with a Nanoscale Cavity for [60]Fullerene Encapsulation
  作者：Seong Jin Park、Oh-Hoon Kwon、Kyung-Sik Lee、Kentaro Yamaguchi、Du-Jeon Jang、Jong-In Hong

  DOI：10.1002/chem.200701767

  日期：2008.6.9

  and [60]fullerenes. The formation of dimeric superstructures that encapsulated a nanosized guest molecule was observed when appropriate acids, such as haloacetic acids, and suitable guest molecules, such as [60]fullerenes, were co-added to a toluene solution of cavitand 1 that has four pyridine units, whereas a complicated equilibrium between several species was detected without [60]fullerenes, and

  通过将卤代乙酸添加到间苯二酚[4]芳烃衍生物1和[60]富勒烯的甲苯溶液中，实现了酸辅助和客体诱导的上层结构的形成。当将适当的酸（例如卤乙酸）和适当的客体分子（例如[60]富勒烯）共添加到具有四个吡啶单元的cavitand 1的甲苯溶液中时，观察到了包裹纳米级客体分子的二聚体超结构的形成。 ，而在没有[60]富勒烯的情况下，检测到几种物质之间存在复杂的平衡，并且在不存在卤代乙酸的情况下，未检测到离散的超结构的形成。光谱数据表明形成的[60]富勒烯包封的配合物具有2的结构。这些络合物通过吡啶鎓-阴离子-吡啶鎓相互作用以及pi-pi和van der Waals相互作用而自组装。从2D交换NMR光谱估计2的解复速率为3.1 s（-1）。通过改变所用酸的量，改变体系的温度，改变酸/碱的比例，甚至改变溶剂的极性，都可以控制[60]富勒烯的包封过程。此外，荧光光谱显示窄带光谱变化和分离的和各向同性的[
• Hosting Fullerenes by Dynamic Bond Formation with an Iridium Porphyrin Cyclic Dimer:  A “Chemical Friction” for Rotary Guest Motions
  作者：Makoto Yanagisawa、Kentaro Tashiro、Mikio Yamasaki、Takuzo Aida

  DOI：10.1021/ja0747526

  日期：2007.10.1

  A cyclic dimer of methyliridium porphyrin 1Ir shows an extraordinary affinity toward fullerenes via a dynamic bond-forming interaction. The crystal structure of inclusion complex 1Ir⊃C60 demonstrates the bond formation between the iridium centers of 1Ir and guest C60, leading to an ellipsoidal deformation of C60. According to variable-temperature 13C NMR spectroscopy, included C70 adopts, over a wide

  甲基铱卟啉 1Ir 的环状二聚体通过动态键形成相互作用显示出对富勒烯的非凡亲和力。包合物1Ir⊃C60的晶体结构表明1Ir的铱中心与客体C60之间形成键，导致C60椭圆形变形。根据变温 13C NMR 光谱，包括的 C70 在很宽的温度范围内采用相对于金属卟啉单元的端向取向，这是由于位点特异性键形成在位于极点位置的 CC 键上的结果。 C70。这种键的形成是动态的，但优于范德华相互作用，并为所包含的富勒烯的旋转运动产生“化学摩擦”。值得注意的是，由于铱中心从一个 CC 键到 C70 极位置处的相邻键的热滑移，所包含的 C70 沿其长轴的旋转受到限制。与此形成鲜明对比的是，铑络合物 1Rh 作为参考...
• Production and characterization of crystalline 13C60
  作者：I. Holleman、M.G.H. Boogaarts、P.J.M. van Bentum、G. Meijer

  DOI：10.1016/0009-2614(95)00511-2

  日期：1995.6

  High-purity crystals of 99.1% 13C enriched C60 have been produced and their Raman and fluorescence spectra recorded together with those of C60 crystals containing the 13C isotope in natural abundance. The relative frequency shift of the intramolecular Raman-active modes is found to be determined by the square root of the averaged mass of the C60 molecules. From the observed blue-shift of the electronic

  的99.1％的高纯度晶体13富含CÇ 60已经生产和它们的拉曼光谱和荧光光谱与与C一起记录60个包含晶体13在天然丰度同位素Ç。发现分子内拉曼活性模式的相对频移由C 60分子平均质量的平方根确定。从C的荧光光谱的电子来源的所观察到的蓝移60在取代，可以得出结论，该平均的C分子内振动频率60在电子激发稍微降低。