2,9-dimethylpentacene-5,7,12,14-tetrone | 1244582-84-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 并五苯醌
• 英文名称: 2,9-dimethylpentacene-5,7,12,14-tetrone
• CAS: 1244582-84-0
• 化学式: C₂₄H₁₄O₄
• 分子量: 366.373
• InChiKey: MAWQPJMAJHGVCP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  28
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  68.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,6-dimethyl-1,4-naphthoquinone 在 二乙胺 作用下， 以 乙醇 为溶剂， 以16.4%的产率得到2,9-dimethylpentacene-5,7,12,14-tetrone
  参考文献：
  名称：

  Tunability in Polyatomic Molecule Diffusion through Tunneling versus Pacing

  摘要：

  The diffusion temperature of molecular 'walkers', molecules that are capable of moving unidirectionally across a substrate violating its symmetry, can be tuned over a wide range utilizing extension of their aromatic backbone, insertion of a second set of substrate linkers (converting bipedal into quadrupedal species), and substitution on the ring. Density functional theory simulation of the molecular dynamics identifies the motion of the quadrupedal species as pacing (as opposed to trotting or gliding). Knowledge about the diffusion mode allows us to draw conclusions on the relevance of tunneling to the surface diffusion of polyatomic organic molecules.

  DOI：

  10.1021/ja1027343

文献信息

• US7655809B2
  申请人：——

  公开号：US7655809B2

  公开（公告）日：2010-02-02
• Tunability in Polyatomic Molecule Diffusion through Tunneling versus Pacing
  作者：Zhihai Cheng、Eric S. Chu、Dezheng Sun、Daeho Kim、Yeming Zhu、MiaoMiao Luo、Greg Pawin、Kin L. Wong、Ki-Young Kwon、Robert Carp、Michael Marsella、Ludwig Bartels

  DOI：10.1021/ja1027343

  日期：2010.10.6

  The diffusion temperature of molecular 'walkers', molecules that are capable of moving unidirectionally across a substrate violating its symmetry, can be tuned over a wide range utilizing extension of their aromatic backbone, insertion of a second set of substrate linkers (converting bipedal into quadrupedal species), and substitution on the ring. Density functional theory simulation of the molecular dynamics identifies the motion of the quadrupedal species as pacing (as opposed to trotting or gliding). Knowledge about the diffusion mode allows us to draw conclusions on the relevance of tunneling to the surface diffusion of polyatomic organic molecules.