Browsing by Author "Aracena, Andrés"

Now showing items 1-3 of 3

Artículo

Alkylated benzodithienoquinolizinium salts as possible non-fullerene organic n-type semiconductors: an ...

Aracena, Andrés; Rezende, Marcos Caroli; García, Macarena; Muñoz Becerra, Karina; Wrighton Araneda, Kerry; Valdebenito, Cristian; Celis, Freddy; Vásquez, Octavio (MDPI, 2021)

Three photobicyclized benzodithienoquinolizinium tetrafluoroborates (BPDTQBF4) were prepared and evaluated by UV–Vis and fluorescence spectral, electrochemical analysis, and by theoretical calculations as possible organic ...
Artículo

Theoretical surface-enhanced Raman spectra study of substituted benzenes I. Density functional theoretical ...

Díaz Fleming, Guillermo; Golsio, Italo; Aracena, Andrés; Celis, Freddy; Vera, Leticia; Koch, Rainer; Campos Vallette, Marcelo (PERGAMON-ELSEVIER SCIENCE LTD, 2008-12-01)

This paper reports a DFT modelling of SERS spectra for benzene and benzonitrile on the basis of a simple noncoordinate substrate-adsorbate model. Assignment of normal modes was obtained from internal force constants and ...
Artículo

Theoretical surface-enhanced Raman spectra study of substituted benzenes II. Density functional theoretical ...

Díaz Fleming, Guillermo; Golsio, Italo; Aracena, Andrés; Celis, Freddy; Vera, Leticia; Koch, Rainer; Campos Vallette, Marcelo (PERGAMON-ELSEVIER SCIENCE LTD, 2008-12-01)

The SERS modelling of o-, m-, and p-methoxybenzonitrile has been performed following the same methodology that in Part I. Optimized structure obtained from DFT calculations in a B3LYP-LANL2DZ level of calculation shows ...