Hamstra, Anna; Cai, Yajie; Reynolds, Zachary; Griffins, Cody S.; Rheingold, Arnold L.; Schaaf, Nicholas J.; Sinn, Ekkehard; Bates, Jefferson E.; Weerasinghe, Aruna J. published the artcile< Utilizing Experiment and Theory to Evaluate Rhodamine B ethylenediamine as a Fluorescent Sensor for G-type Nerve Agents>, Electric Literature of 950846-89-6, the main research area is rhodamine ethylenediamine diethyl chlorophosphate fluorescence excited state; Computational; Fluorescence; Nerve Agents; Rhodamine; Sensor.
Nerve gas mimic binding with Rhodamine B ethylenediamine (1) was studied in organic media. Binding of the nerve gas mimic, di-Et 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 crystallog. Time-dependent d. 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 exptl. spectrum using non-hybrid functionals, care must be taken when modeling 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.
Journal of Fluorescence published new progress about Excited singlet state. 950846-89-6 belongs to class indole-building-block, and the molecular formula is C30H36N4O2, Electric Literature of 950846-89-6.
Referemce:
Indole alkaloid derivatives as building blocks of natural products from Bacillus thuringiensis and Bacillus velezensis and their antibacterial and antifungal activity study,
Preparation of Indole Containing Building Blocks for the Regiospecific Construction of Indole Appended Pyrazoles and Pyrroles