Utilizing Experiment and Theory to Evaluate Rhodamine B ethylenediamine as a Fluorescent Sensor for G-type Nerve Agents |
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Authors: | Hamstra Anna Cai Yajie Reynolds Zachary Griffins Cody S Rheingold Arnold L Schaaf Nicholas J Sinn Ekkehard Bates Jefferson E Weerasinghe Aruna J |
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Institution: | 1.Department of Chemistry and Fermentation Sciences, Appalachian State University, Boone, NC, 28608, USA ;2.Department of Chemistry, East Carolina University, Greenville, NC, 27858, USA ;3.Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA, 92093, USA ;4.Department of Chemistry, Western Michigan University, Kalamazoo, MI, 49008, USA ; |
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Abstract: | Nerve gas mimic binding with Rhodamine B ethylenediamine (1) was studied in organic media. Binding of the nerve gas mimic, diethyl chlorophosphate (DCP), with the probe generated a non-fluorescent intermediate and a fluorescent product. Fluorescent and non-fluorescent products generated were identified using mass spectrometry and X-ray crystallography. Time-dependent density functional theory calculations were also used to investigate the electronic structure of the fluorescent probe in the ground and lowest lying π?→?π* singlet excited state. Though good agreement between theory and experiment can be obtained for the intense peak in the experimental spectrum using non-hybrid functionals, care must be taken when modelling these complexes due to the appearance of an n?→?π* transition that is too low in energy and appears to fall in the shoulders of the π?→?π* transitions. |
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