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Theoretical insights into sensing performances of rhodamine‐contained two‐photon fluorescent probes for mercury ion
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-08-26 , DOI: 10.1002/qua.26435 Jiancai Leng 1 , Juntao Xin 1 , Hong Zhou 1 , Kan Li 1 , Wei Hu 1 , Yujin Zhang 1
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-08-26 , DOI: 10.1002/qua.26435 Jiancai Leng 1 , Juntao Xin 1 , Hong Zhou 1 , Kan Li 1 , Wei Hu 1 , Yujin Zhang 1
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Acting as a caustic element with high cellular toxicity, mercury may cause serious damage to the neurological and endocrine systems of the living body. Hence, the rapid detection of mercury ions is of significant importance. In this work, photoabsorption and photoemission properties of a series of newly synthesized mercury ion chemosensors based on rhodamine is investigated using the time‐dependent density functional theory. It shows that the fluorescent peaks of the probes are greatly redshifted from about 450 nm to about 530 nm with 5 to 12 times the fluorescence enhancement after reacting with mercury ions. Special attention has been paid to understanding the response mechanism of the probes, and the recognition of mercury ions controlled by the fluorescence resonance energy transfer process is verified theoretically. More importantly, the quadratic response theory has been used to calculate two‐photon absorption properties of these novel chemosensors. With the presence of mercury ion, a two‐photon absorption cross section for the studied probes increases from 35, 19, and 20 GM (1GM=10‐50cm4s/photon) to 155, 147, and 63 GM, respectively, indicating the feasibility of the probes to be used in two‐photon fluorescent microscopy imaging. The investigations demonstrate the donor effect on sensing performance of the sensors, which helps people to understand the structure‐property relationships and further design more effective two‐photon fluorescent probes for mercury ions.
中文翻译：
罗丹明双光子荧光探针对汞离子传感性能的理论见解
汞是具有高细胞毒性的腐蚀性元素，可能会严重破坏生物体的神经系统和内分泌系统。因此，快速检测汞离子非常重要。在这项工作中，使用时变密度泛函理论研究了一系列基于若丹明的新合成的汞离子化学传感器的光吸收和光发射特性。它表明探针的荧光峰从约450nm到约530nm有很大的红移，与汞离子反应后的荧光增强为5至12倍。已经特别注意了解探针的响应机理，并且从理论上验证了由荧光共振能量转移过程控制的汞离子的识别。更重要的是，二次响应理论已被用于计算这些新型化学传感器的双光子吸收特性。在存在汞离子的情况下，所研究探针的两光子吸收截面从35、19和20 GM增加（1GM = 10-50 cm 4 s /光子）分别达到155、147和63 GM，表明该探针可用于双光子荧光显微镜成像的可行性。调查证明了施主对传感器的传感性能的影响，这有助于人们了解其结构性质关系，并进一步设计出更有效的汞离子双光子荧光探针。
更新日期：2020-08-26
中文翻译：
罗丹明双光子荧光探针对汞离子传感性能的理论见解
汞是具有高细胞毒性的腐蚀性元素，可能会严重破坏生物体的神经系统和内分泌系统。因此，快速检测汞离子非常重要。在这项工作中，使用时变密度泛函理论研究了一系列基于若丹明的新合成的汞离子化学传感器的光吸收和光发射特性。它表明探针的荧光峰从约450nm到约530nm有很大的红移，与汞离子反应后的荧光增强为5至12倍。已经特别注意了解探针的响应机理，并且从理论上验证了由荧光共振能量转移过程控制的汞离子的识别。更重要的是，二次响应理论已被用于计算这些新型化学传感器的双光子吸收特性。在存在汞离子的情况下，所研究探针的两光子吸收截面从35、19和20 GM增加（1GM = 10-50 cm 4 s /光子）分别达到155、147和63 GM，表明该探针可用于双光子荧光显微镜成像的可行性。调查证明了施主对传感器的传感性能的影响，这有助于人们了解其结构性质关系，并进一步设计出更有效的汞离子双光子荧光探针。
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