bis(4-isopropylbenzoyl)methanatoboron difluoride | 1390642-29-1

• 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: bis(4-isopropylbenzoyl)methanatoboron difluoride
• 英文别名: 2,2-Difluoro-4,6-bis(4-propan-2-ylphenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene；2,2-difluoro-4,6-bis(4-propan-2-ylphenyl)-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-diene
• CAS: 1390642-29-1
• 化学式: C₂₁H₂₃BF₂O₂
• 分子量: 356.22
• InChiKey: VULIZIMYUGNZSH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  10.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4,4'-diisopropyldibenzoylmethane 在 三氟化硼乙醚 作用下， 以 苯 为溶剂， 反应 16.0h， 以94%的产率得到bis(4-isopropylbenzoyl)methanatoboron difluoride
  参考文献：
  名称：

  White light emission from a single component system: remarkable concentration effects on the fluorescence of 1,3-diaroylmethanatoboron difluoride

  摘要：

  Concentration effects on the fluorescence (FL) emission of 1,3-dibenzoylmethanatoboron difluoride (1aBF(2)) and its diisopropyl derivative (1bBF(2)) in KBr and CH2Cl2 were investigated. Powder samples of 1aBF(2) and 1bBF(2) in KBr exhibit yellow and white FL emissions, respectively, whose intensities and wavelengths are not significantly affected by concentration. In contrast, remarkable concentration effects on FL properties of these compounds in CH2Cl2 solutions were observed. Increases in the concentrations of 1aBF(2) and 1bBF(2) from 1 x 10(-7) to ca. 2 x 10(-1) M lead to dramatic changes in the FL colors from blue (398 and 411 nm, respectively) to yellow (548 and 558 nm) via white. Careful analysis of the FL spectra, involving lifetime determinations and wave deconvolutions, reveals that emissions from 1BF(2) involve two FL domains, corresponding to an excited monomer and an excimer, and that concentration increases promote a continuous change from the former to the latter major FL domain. Thus, white FL of 1aBF(2) and 1bBF(2) is achieved by modulation of the dual FL of the excited monomer (blue) and excimer (yellow). These findings indicate that 1,3-diaroylmethanatoboron difluoride (1BF(2)) represents a new white emitting material that has advantageous features which arise from the fact that it is an easily prepared, low molecular weight, single component system not containing a heavy metal atom. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.05.122

文献信息

• Substituent-dependent backward reaction in mechanofluorochromism of dibenzoylmethanatoboron difluoride derivatives
  作者：Takehiro Sagawa、Fuyuki Ito、Atsushi Sakai、Yudai Ogata、Keiji Tanaka、Hiroshi Ikeda

  DOI：10.1039/c5pp00453e

  日期：2016.3

  of activation (ΔH‡) of BF2DBM derivatives with MeO groups (2aBF2) was larger than that of derivatives with alkyl groups (2b-dBF2), whereas the entropy of activation (ΔS‡) was smaller than that of the derivatives with alkyl groups. It is proposed that the reaction dynamics of 2aBF2 will be governed by rotational motion around the C(methyl)–O bond. Interestingly, the Gibbs energies of activation (ΔG‡)

  基于动力学和热力学定量评估了二苯甲酰甲基氨基硼酸二氟化物（BF 2 DBM）衍生物的机械氟致变色反应所伴随的热后向反应。通过评估温度对通过机械研磨获得的无定形样品的荧光强度随时间的变化的影响，讨论了动力学。基于差示扫描量热法获得的非晶-晶体相变数据，讨论了热力学。具有MeO基团（2a BF 2）的BF 2 DBM衍生物的活化焓（ΔH ‡））大于具有烷基的衍生物（2b - dBF 2），而活化熵（ΔS ‡）小于具有烷基的衍生物。有人提出2a BF 2的反应动力学将由围绕C（甲基）-O键的旋转运动控制。有趣的是，尽管ΔH ‡和ΔS ‡很大程度上取决于取代基的身份，但BF 2 DBM系列所有成员的反应的吉布斯活化能（ΔG ‡）是可比的。提出取代基依赖性的ΔS ‡项是理解与非晶-晶体相变有关的BF 2 DBM衍生物的机械氟致变色作用的关键参数之一。这些发现还将提供对从熔融状态转变为结晶状态的晶核形成过程的重要见解。
• White light emission from a single component system: remarkable concentration effects on the fluorescence of 1,3-diaroylmethanatoboron difluoride
  作者：Atsushi Sakai、Mirai Tanaka、Eisuke Ohta、Yuichi Yoshimoto、Kazuhiko Mizuno、Hiroshi Ikeda

  DOI：10.1016/j.tetlet.2012.05.122

  日期：2012.8

  Concentration effects on the fluorescence (FL) emission of 1,3-dibenzoylmethanatoboron difluoride (1aBF(2)) and its diisopropyl derivative (1bBF(2)) in KBr and CH2Cl2 were investigated. Powder samples of 1aBF(2) and 1bBF(2) in KBr exhibit yellow and white FL emissions, respectively, whose intensities and wavelengths are not significantly affected by concentration. In contrast, remarkable concentration effects on FL properties of these compounds in CH2Cl2 solutions were observed. Increases in the concentrations of 1aBF(2) and 1bBF(2) from 1 x 10(-7) to ca. 2 x 10(-1) M lead to dramatic changes in the FL colors from blue (398 and 411 nm, respectively) to yellow (548 and 558 nm) via white. Careful analysis of the FL spectra, involving lifetime determinations and wave deconvolutions, reveals that emissions from 1BF(2) involve two FL domains, corresponding to an excited monomer and an excimer, and that concentration increases promote a continuous change from the former to the latter major FL domain. Thus, white FL of 1aBF(2) and 1bBF(2) is achieved by modulation of the dual FL of the excited monomer (blue) and excimer (yellow). These findings indicate that 1,3-diaroylmethanatoboron difluoride (1BF(2)) represents a new white emitting material that has advantageous features which arise from the fact that it is an easily prepared, low molecular weight, single component system not containing a heavy metal atom. (C) 2012 Elsevier Ltd. All rights reserved.