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Pyrazolo[1,5-a]pyrimidines-based fluorophores: a comprehensive theoretical-experimental study

机译：Pyrozolo [1,5-A]基于嘧啶的荧光团：一个综合理论实验研究

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摘要

Fluorescent molecules are crucial tools for studying the dynamics of intracellular processes, chemosensors, and the progress of organic materials. In this study, a family of pyrazolo[1,5- a ]pyrimidines (PPs) 4a–g has been identified as strategic compounds for optical applications due to several key characteristics such as their simpler and greener synthetic methodology (RME: 40–53%) as compared to those of BODIPYS (RME: 1.31–17.9%), and their tunable photophysical properties (going from ε = 3320 M ~(?1) cm ~(?1) and ? _(F) = 0.01 to ε = 20?593 M ~(?1) cm ~(?1) and ? _(F) = 0.97), in which electron-donating groups (EDGs) at position 7 on the fused ring improve both the absorption and emission behaviors. The PPs bearing simple aryl groups such as 4a (4-Py), 4b (2,4-Cl _(2) Ph), 4d (Ph) and 4e (4-MeOPh), allow good solid-state emission intensities (QY _(SS) = 0.18 to 0.63) in these compounds and thus, solid-state emitters can be designed by proper structural selection. The properties and stability found in 4a–g are comparable to commercial probes such as coumarin-153, prodan and rhodamine 6G. Ultimately, the electronic structure analysis based on DFT and TD-DFT calculations revealed that EDGs at position 7 on the fused ring favor large absorption/emission intensities as a result of the ICT to/from this ring; however, these intensities remain low with electron-withdrawing groups (EWGs), which is in line with the experimental data and allows us to understand the optical properties of this fluorophore family.
机译：荧光分子是研究细胞内方法，化学传感器和有机材料进程的动态的关键工具。在本研究中，由于若干关键特性，因此，已将吡唑[1,5-A]嘧啶（PPS）4A-G的杂志（PPS）4A-G鉴定为光学应用的战略化合物，例如其更简单和更环保的合成方法（RME：40-53 ％）与Bodipys（RME：1.31-17.9％）相比，以及它们的可调谐光物理（从ε= 3320m〜（α1）cm〜（α1）和？_（f）= 0.01至ε = 20？593m〜（α1）cm〜（α1）和Δ_（f）= 0.97），其中熔融环上的位置7处的电子捐赠组（EDG）改善了吸收和排放行为。载有简单芳基（如4a（4-p），4b（2,4-cl _（2）pH），4d（pH）和4e（4-meoph）的PPS，允许良好的固态排放强度（Qy _（SS）= 0.18至0.63）在这些化合物中，因此，固态发射器可以通过适当的结构选择来设计。 4A-G中发现的性质和稳定性与商业探针相当，例如香豆素-153，普通和罗丹明6G。最终，基于DFT和TD-DFT计算的电子结构分析显示，由于ICT到来自该环的ICT的结果，EDG在融合环上的位置有利于大量吸收/排放强度;然而，这些强度与电子取出基团（EWG）保持较低，其符合实验数据，并允许我们理解该荧光团家族的光学性质。

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