• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Benzo[c][1,2,5]thiadiazole Donor-Acceptor Dyes: A Synthetic, Spectroscopic, and Computational Study
【24h】

Benzo[c][1,2,5]thiadiazole Donor-Acceptor Dyes: A Synthetic, Spectroscopic, and Computational Study

机译：苯并[c] [1,2,5]噻二唑供体-染料的合成，光谱和计算研究

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 synthesis, optical characterization and 3 computational modeling of seven benzo[c][1,2,5]thiadiazole (BTD) donor-acceptor dyes are reported. These dyes have been studied using electrochemical analysis, electronic absorption, emission, and Raman and resonance Raman spectroscopies coupled with various density functional theoretical approaches. Crystal structure geometries on a number of these compounds are also reported. The optical spectra are dominated by low energy charge-transfer states; this may be modulated by the coupling between donor and acceptor through variation in donor energy, variation of the donor-acceptor torsion angle, and incorporation of an insulating bridge. These modifications result in a perturbation of the excitation energy for this charge-transfer transition of up to similar to 2000 cm(-1). Emission spectra exhibit significant solvatochromisim, with Lippert-Mataga analysis yielding mu u between 8 and 33 D. Predicted lambda(max), epsilon, and Raman cross sections calculated by M06L, B3LYP, PBE0, M06, CAM-B3LYP, and omega B97XD DFT functionals were compared to experimental results and analyzed using multivariate analysis, which shows that hybrid functionals with 20-27% HF best predict ground state absorption, while long-range corrected functionals best predict molecular polarizabilities.
机译：报道了七种苯并[c] [1,2,5]噻二唑（BTD）供体-受体染料的合成，光学表征和3个计算模型。已使用电化学分析，电子吸收，发射，拉曼光谱和共振拉曼光谱以及各种密度泛函理论方法对这些染料进行了研究。还报道了许多这些化合物的晶体结构几何形状。光谱以低能电荷转移态为主;这可以通过施主能量与受主之间的耦合，施主能量的变化，施主-受主扭转角的变化以及绝缘桥的结合来调节。这些修改导致这种电荷转移跃迁的激发能量扰动高达2000 cm（-1）。发射光谱显示出显着的溶剂化色氨酸，经Lippert-Mataga分析得到的muu在8至33 D之间。通过M06L，B3LYP，PBE0，M06，CAM-B3LYP和omega B97XD DFT计算得出的预测的λ（max），ε和拉曼截面将官能团与实验结果进行比较，并使用多元分析进行分析，结果表明，具有20-27％HF的混合官能团最能预测基态吸收，而远程校正官能团最能预测分子极化率。

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