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Título: | Supporting Information: Fluorescence amplification of unsaturated oxazolones using palladium: Photophysical and computational studies |
Autor: | Dalmau, David CSIC ORCID; Crespo, Olga CSIC ORCID; Matxain, Jon M.; Urriolabeitia, Esteban P. CSIC ORCID | Fecha de publicación: | 2023 | Editor: | American Chemical Society | Citación: | Dalmau, David; Crespo, Olga; Matxain, Jon M.; Urriolabeitia, Esteban P.; 2023; Supporting Information: Fluorescence amplification of unsaturated oxazolones using palladium: Photophysical and computational studies [Dataset]; American Chemical Society; https://doi.org/10.1021/acs.inorgchem.3c00601 | Resumen: | Complete experimental section; copies of 1H and 13C NMR spectra for all new compounds; copies of the absorption (UV–vis) and excitation/emission spectra of complexes 3–6; decay curves and fitting data for the determination of the half-life time of complexes 3–6; Cartesian coordinates of all new optimized complexes 3–6 in the ground state using the wB97XD and M06-2X functionals; Cartesian coordinates of S1 optimized geometries using the wB97XD and M06-2X functionals; tables of calculated orbital energies (Hartree) and metal participation, along with the HOMO–LUMO gap (eV) using the wB97XD and M06-2X functionals for the ground state of 3–6; tables with the calculated vertical transitions for the lowest T1, T2, T3, S1, and S2 excited states of 3–6 with the wB97XD and M06-2X functionals; tables with the calculated emission properties from the S1 optimized geometry for the lowest T1, T2, T3, S1, and S2 excited states of 3–6 with the wB97XD and M06-2X functionals; crystallographic tables of compounds 1a, 1e, 3c, 3d, 3g and 7h; and discussion of the structures of compounds 1a, 1e, 3c, 3d, 3g, and 7h. | URI: | http://hdl.handle.net/10261/339265 | DOI: | 10.1021/acs.inorgchem.3c00601 | Referencias: | Dalmau, David; Crespo, Olga; Matxain, Jon M.; Urriolabeitia, Esteban P.. Fluorescence amplification of unsaturated oxazolones using palladium: Photophysical and computational studies. https://doi.org/10.1021/acs.inorgchem.3c00601. http://hdl.handle.net/10261/339261 |
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ic3c00601_si_001.pdf | 16,67 MB | Adobe PDF | Visualizar/Abrir | |
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