• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Probing the supramolecular features via π–π interaction of a di-iminopyrene-di-benzo-18-crown-6-ether compound: experimental and theoretical study
【24h】

Probing the supramolecular features via π–π interaction of a di-iminopyrene-di-benzo-18-crown-6-ether compound: experimental and theoretical study

机译：二氨基吡啶 - 二苯并-18-冠-6-醚化合物的π-π相互作用探测超分子特征：实验和理论研究

获取原文
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A novel DPyDB-CN-18C6 compound was synthesised by linking a pyrene moiety to each phenyl group of dibenzo-18-crown-6-ether, the crown ether, through –HCN– bonds and characterized by FTIR, ~(1) H-NMR, ~(13) C-NMR, TGA, and DSC techniques. The quantitative ~(13) C-NMR analysis revealed the presence of two position isomers. The electronic structure of the DPyDB-CN-18C6 molecule was characterized by UV-vis and fluorescence spectroscopies in four solvents with different polarities to observe particular behavior of isomers, as well as to demonstrate a possible non-bonding chemical association (such as ground- and excited-state associations, namely, to probe if there were forming dimers/excimers). The interpretation of the electronic structure was realized through QM calculations. The TD-CAM-B3LYP functional, at the 6-311+G(d,p) basis set, indicated the presence of predominant π → π* and mixed π → π* + n → π* transitions, in line with the UV-vis experimental data. Even though DPyDB-CN-18C6 computational studies revealed a π-extended conjugation effect with predominantly π → π* transitions, thorough fluorescence analysis was observed a weak emission, as an effect of PET and ACQ. In particular, the WAXD analysis of powder and thin films obtained from n -hexane, 1,2-dichloroethane, and ethanol indicated an amorphous organization, whereas from toluene a smectic ordering was obtained. These results were correlated with MD simulation, and it was observed that the molecular geometry of DPyDB-CN-18C6 molecule played a defining role in the pyrene stacking arrangement.
机译：通过将芘部分连接到二苯并-18-冠-6-醚，冠醚，通过-HCN-键的每种苯基并以FTIR为特征来合成一种新的DPYDB-CN-18C6化合物，并通过FTIR，〜（1）H- NMR，〜（13）C-NMR，TGA和DSC技术。定量〜（13）C-NMR分析显示出两个位置异构体的存在。 DPYDB-CN-18C6分子的电子结构的特征在于UV-Vis和荧光光谱，其中四种溶剂具有不同的极性以观察异构体的特定行为，以及证明可能的非粘合化学缔合（如地面 - 和兴奋状态关联，即如果有形成二聚体/准分子，则探讨。通过QM计算实现了电子结构的解释。在6-311 + g（d，p）的基础设定的TD-CAM-B3LYP功能，表明存在主要π→π*和混合π→π* + n→转换，符合UV -vis实验数据。尽管DPYDB-CN-18C6计算研究表明，具有主要π→π*转变的π-扩展缀合效果，但彻底的荧光分析被观察到弱发射，作为PET和ACQ的效果。特别地，从N-己烷，1,2-二氯乙烷和乙醇中获得的粉末和薄膜的蜡分析表明了无定形组织，而来自甲苯获得近晶的顺序。这些结果与MD模拟相关，并且观察到DPYDB-CN-18C6分子的分子几何形状在芘堆叠装置中发挥了定义作用。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号