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DFT/MRCI assessment of the excited-state interplay in a coumarin-schiff Mg2+ fluorescent sensor
(John Wiley and Sons Inc., 2020)
Furanyl chalcone derivatives as efficient singlet oxygen quenchers. An experimental and DFT/MRCI study
(PERGAMON-ELSEVIER SCIENCE LTD, 2020)
This study reports the antioxidant activity against singlet oxygen (O-1(2)) of five newly synthesized furanyl chalcones (FCs) (E)-3 (5-(4 chlorophenyl)furan-2-yl)-1-arylprop-2-en-1-ones (3a-e). Their structural difference ...
Efecto de la estructura molecular sobre el espectro electrónico vertical de la oxoglaucina
(Universidad Nacional de Colombia - Sede Bogotá - Facultad de Ciencias - Departamento de Química, 2018-01-01)
Se investigó el espectro electrónico vertical de la oxoglaucina utilizando el método de interacción de configuraciones multireferencial (DFT/MRCI). Se analizó el efecto de los grupos metilo y metoxilo sobre la geometría y ...
A quantum chemical investigation of the electronic structure of thionine
(2012-02-01)
We have examined the electronic and molecular structure of 3,7-diaminophenothiazin-5-ium dye
(thionine) in the electronic ground state and in the lowest excited states. The electronic structure was
calculated using a ...