Computational Prediction and Experimental Evaluation of a Photoinduced Electron-Transfer Sensor
Document Type
Article
Publication Date
11-1-2006
Abstract
An approach is presented for the design of photoinduced electron-transfer-based sensors. The approach relies on the computational and theoretical prediction of electron-transfer kinetics based on Rehm−Weller and Marcus theories. The approach allows evaluation of the photophysical behavior of a prototype fluorescent probe/sensor prior to the synthesis of the molecule. As a proof of concept, a prototype sensor for divalent metal ions is evaluated computationally, synthesized, and then analyzed spectroscopically for its fluorescence response to zinc. Calculations predicted that the system would show a competition between electron transfer and fluorescence in the free state. In the zinc-bound state, the compound was predicted to be more highly fluorescent, due to the inhibition of electron transfer. Both predictions were confirmed experimentally. A nonzero fluorescence signal was observed in the absence of zinc and an enhancement was observed in the presence of zinc. Specifically, a 56-fold enhancement was observed over a 10-fold increase in zinc concentration.
DOI
https://doi.org/10.1021/jp065876s
Publication Information
McCarroll, Matthew E.; Shi, Yu; Harris, Samantha; Puli, Surendra; Kimaru, Irene; Xu, Ruisong; Wang, Lichang; and Dyer, Daniel J. (2006). "Computational Prediction and Experimental Evaluation of a Photoinduced Electron-Transfer Sensor." The Journal of Physical Chemistry B 110.46, 22991-22994.
Please note that the Publication Information provides general citation information and may not be appropriate for your discipline. To receive help in creating a citation based on your discipline, please visit http://libguides.sjfc.edu/citations.