info:eu-repo/semantics/article
Spectroscopic and quantum chemical characterization of the ground and lowest electronically excited singlet and triplet states of halo- And nitro-harmines in aqueous media
Fecha
2021-05Registro en:
Denofrio, Maria Paula; Villarruel Tapia, Fernando Diego; Erra Balsells, Rosa; Ogilby, Peter R.; Wolcan, Ezequiel; et al.; Spectroscopic and quantum chemical characterization of the ground and lowest electronically excited singlet and triplet states of halo- And nitro-harmines in aqueous media; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 23; 18; 5-2021; 11039-11051
1463-9076
CONICET Digital
CONICET
Autor
Denofrio, Maria Paula
Villarruel Tapia, Fernando Diego
Erra Balsells, Rosa
Ogilby, Peter R.
Wolcan, Ezequiel
Cabrerizo, Franco Martín
Resumen
Halogenated and nitro b-carboline (bCs) alkaloids have garnered increasing interest for their role in a broad range of biological, pharmacological and biotechnological processes. Addressing their spectroscopic and photophysical properties provide tools to further explore the presence of these alkaloids in complex biological matrices. In addition, these studies help to elucidate processes where these alkaloids are involved. The UV-visible and steady-state room temperature fluorescence of bromoand nitro-harmines in an aqueous environment at different pHs, low-temperature phosphorescence (at 77 K) and quantum yields of singlet oxygen production are reported herein. Singlet (S0 and S1) and triplet (T1) electronic states are further analyzed using density functional theory (DFT) and the results compared with experimental data. Data are discussed in the framework of potential biotechnological applications of these bC alkaloids.