2,7-Diazidofluoren-9-one

• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 英文名称: 2,7-Diazidofluoren-9-one
• 化学式: C₁₃H₆N₆O
• 分子量: 262.23
• InChiKey: QFKXGFMKEZFFQL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2,7-二氨基-9-芴酮 在 盐酸 、 sodium azide 、 sodium nitrite 作用下， 生成 2,7-Diazidofluoren-9-one
  参考文献：
  名称：

  Effects of Additional Linkers in Biphenyl-4,4‘-dinitrene on the Low-Lying Singlet−Triplet Energy Gap and Zero-Field Splitting

  摘要：

  Perturbation effects of additional linkers on the spin-spin coupling in biphenyl-4,4'-dinitrene (1) were examined by introducing a linking group between 2- and 2'-positions of 1. Five different doubly linked systems showed triplet ESR spectra corresponding to quinonoid dinitrenes. Curie law analyses suggested that all those tripler states were thermally excited triplet states. In addition, the singlet-tripler energy gaps, which were determined by the Curie law analyses, were well, correlated with their corresponding zero-field-splitting (zfs) D values. The result could be explained by the stability of dinitrene character which is estimated from the resonance energy of the intervening pi-system. Our semiempirical molecular orbital calculations supported the experimental correlation between the singlet-triplet energy gap and the zfs D value.

  DOI：

  10.1021/jp9629710

文献信息

• Effects of Additional Linkers in Biphenyl-4,4‘-dinitrene on the Low-Lying Singlet−Triplet Energy Gap and Zero-Field Splitting
  作者：Shigeaki Nimura、Osamu Kikuchi、Tsuguyori Ohana、Akira Yabe、Shigeo Kondo、Masahiro Kaise

  DOI：10.1021/jp9629710

  日期：1997.3.1

  Perturbation effects of additional linkers on the spin-spin coupling in biphenyl-4,4'-dinitrene (1) were examined by introducing a linking group between 2- and 2'-positions of 1. Five different doubly linked systems showed triplet ESR spectra corresponding to quinonoid dinitrenes. Curie law analyses suggested that all those tripler states were thermally excited triplet states. In addition, the singlet-tripler energy gaps, which were determined by the Curie law analyses, were well, correlated with their corresponding zero-field-splitting (zfs) D values. The result could be explained by the stability of dinitrene character which is estimated from the resonance energy of the intervening pi-system. Our semiempirical molecular orbital calculations supported the experimental correlation between the singlet-triplet energy gap and the zfs D value.