| Autor: |
Anna, Hamstra, Yajie, Cai, Zachary, Reynolds, Cody S, Griffins, Arnold L, Rheingold, Nicholas J, Schaaf, Ekkehard, Sinn, Jefferson E, Bates, Aruna J, Weerasinghe |
| Rok vydání: |
2021 |
| Předmět: |
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| Zdroj: |
Journal of fluorescence. 32(3) |
| ISSN: |
1573-4994 |
| Popis: |
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. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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