5-tert-Butyl-4'-nitro[1,1'-biphenyl]-3,4-dione | 923004-66-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 5-tert-Butyl-4'-nitro[1,1'-biphenyl]-3,4-dione
• 英文别名: 3-tert-butyl-5-(4-nitrophenyl)cyclohexa-3,5-diene-1,2-dione
• CAS: 923004-66-4
• 化学式: C₁₆H₁₅NO₄
• 分子量: 285.299
• InChiKey: JBXWMIUXXNFVTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  80
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  manganese(II) perchlorate hexahydrate 、 potassium hydrotris(3-cumenyl-5-methylpyrazolyl)borate 、 5-tert-Butyl-4'-nitro[1,1'-biphenyl]-3,4-dione 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Substituent Effects on Exchange Coupling:  5-Aryl-Substituted Semiquinones and Their Complexes with Mn^II and Cu^II

  摘要：

  A series of functionalized radical anion semiquinone (SQ-Ar) ligands and their Mn-II- and Cu(II)hydro-tris(3-cumenyl-5-methylpyrazolyl)borate (Tp(Cum,Me)M(II)) complexes were prepared and characterized. The semiquinone ligands have substituted phenyl rings (Ar = -C6H5NO2, -C6H5OMe, -C6H5-tert-Bu, etc.) attached to the SQ 5-position. Despite the "remoteness" of the phenyl ring substituents, the M-II-SQ exchange parameters, J, were found to vary nearly 3-fold. Attempts to quantify the substituent effects on J are complicated by the fact that not all complexes could be structurally characterized. As such, substituent effects and phenyl-ring torsion angles could conspire to produce the observed variation in J values. Although there is no clear trend in the J values as a function of SQ substituent for the Mn-II complexes, for the Cu-II complexes, electron-withdrawing substituents on the phenyl ring have greater ferromagnetic J values than the Cu-II complexes of SQ ligands with electron-donating substituents. This trend suggests a FM contribution from MLCT excited states in the copper complexes.

  DOI：

  10.1021/ic061807g

文献信息

• Substituent Effects on Exchange Coupling:  5-Aryl-Substituted Semiquinones and Their Complexes with Mn^II and Cu^II
  作者：David A. Shultz、Joseph C. Sloop、Tashni-Ann Coote、Mithra Beikmohammadi、Jeff Kampf、Paul D. Boyle

  DOI：10.1021/ic061807g

  日期：2007.1.1

  A series of functionalized radical anion semiquinone (SQ-Ar) ligands and their Mn-II- and Cu(II)hydro-tris(3-cumenyl-5-methylpyrazolyl)borate (Tp(Cum,Me)M(II)) complexes were prepared and characterized. The semiquinone ligands have substituted phenyl rings (Ar = -C6H5NO2, -C6H5OMe, -C6H5-tert-Bu, etc.) attached to the SQ 5-position. Despite the "remoteness" of the phenyl ring substituents, the M-II-SQ exchange parameters, J, were found to vary nearly 3-fold. Attempts to quantify the substituent effects on J are complicated by the fact that not all complexes could be structurally characterized. As such, substituent effects and phenyl-ring torsion angles could conspire to produce the observed variation in J values. Although there is no clear trend in the J values as a function of SQ substituent for the Mn-II complexes, for the Cu-II complexes, electron-withdrawing substituents on the phenyl ring have greater ferromagnetic J values than the Cu-II complexes of SQ ligands with electron-donating substituents. This trend suggests a FM contribution from MLCT excited states in the copper complexes.