• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Micellar charge induced emissive response of a bio-active 3-pyrazolyl-2-pyrazoline derivative: a spectroscopic and quantum chemical analysis
【24h】

Micellar charge induced emissive response of a bio-active 3-pyrazolyl-2-pyrazoline derivative: a spectroscopic and quantum chemical analysis

机译：胶束电荷诱导的生物活性3-吡唑基-2-吡唑啉衍生物的发射响应：光谱和量子化学分析

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The medium charge specific excited state behaviour of a bio-active and fluorescent 3-pyrazolyl-2-pyrazoline derivative (PYZ) was systematically monitored in aqueous solutions of ionic (CTAB, SDS) and non-ionic (Triton X-100) micelles, applying steady state and time resolved fluorescence spectroscopy in addition to theoretical molecular simulations. PYZ displays complementary emission characteristics according to the nature of the effective charge of the micelles which was rationalized on the very fundamental basis of the frontier molecular orbital approach as obtained from quantum chemical calculations involving Time Dependent Density Functional Theory (TD-DFT) in combination with B3LYP exchange correlation function using 6-31G(d, p) as the basis set. Dynamic Light Scattering (DLS) measurements provided crucial information regarding the fluorescence quenching pattern of micelle bound PYZ by quencher CpCl. This study essentially accentuates PYZ's photophysical response in different micellar media in conjunction with their individual mode of electrostatic interaction therein. The theoretically calculated HOMO-LUMO energy gap values provide adequate information about the emissive behaviour of PYZ in ionic micellar media. The variation in the lifetime values of PYZ in aqueous and micellar media act as added evidence of the fact that PYZ basically resides in different micro-environments as introduced by the respective micelles. Conclusively it was observed that, in the excited state, PYZ responded promptly and uniquely according to the nature of the micellar charge.
机译：在离子（CTAB，SDS）和非离子（Triton X-100）胶束的水溶液中，系统地监测了具有生物活性的荧光3-吡唑基-2-吡唑啉衍生物（PYZ）的中等电荷比激发态行为，除了理论分子模拟外，还应用稳态和时间分辨荧光光谱。 PYZ根据胶束有效电荷的性质显示出互补的发射特性，这是根据前沿分子轨道方法最基本的基础合理化的，前沿分子轨道方法是从涉及时间依赖性密度泛函理论（TD-DFT）的量子化学计算与以6-31G（d，p）为基集的B3LYP交换相关函数。动态光散射（DLS）测量提供了有关通过淬灭剂CpCl胶束结合的PYZ的荧光淬灭模式的关键信息。这项研究从本质上强调了PYZ在不同胶束介质中的光物理响应，以及它们在其中的静电相互作用的各自模式。理论上计算出的HOMO-LUMO能隙值提供了有关PYZ在离子胶束介质中的发射行为的足够信息。 PYZ在水性介质和胶束介质中的寿命值的变化可作为以下事实的补充证据：PYZ基本上位于各个胶束引入的不同微环境中。最终观察到，在激发态下，PYZ根据胶束电荷的性质迅速而独特地做出反应。

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