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Listar por palabra clave "Polarizable continuum model"

Mostrando ítems 1-2 de 2

The triplet excited state of the biocative compound thiabendazole. Characterization and suitability as reporter for cyclodextrin complexation

BARTOVSKY, PAVEL; Domingo, Luis R.; Jornet Olivé, Maria Dolors; Miranda Alonso, Miguel Ángel; Tormos Faus, Rosa Esperanza (Elsevier, 2012-02-16)

Fluorescence spectroscopy, laser flash photolysis (LPF), and density functional theory calculations have been performed to characterize the photobehavior of thiabendazole (1). Direct LFP of 1 results in the generation of ...
Theoretical study on the molecular mechanism of the [5 + 2] vs. [4 + 2] cyclization mediated by Lewis acid in the quinone system

Soto-Delgado, Jorge; Sáez-Cases, José Antonio; Tapia, Ricardo A.; Domingo, Luis R. (Royal Society of Chemistry, 2013-10-28)

[EN] The thermal and Lewis acid (LA) catalyzed cyclizations of quinone 1 involved in the synthesis of Colombiasin A and Elipsaterosin B have been theoretically studied using DFT methods at the B3LYP/6-311G(d,p) computational ...

Mostrando ítems 1-2 de 2