Artículos de revistas
Theoretical modelling of low band-gap organic oligomers
Registro en:
Journal Of Molecular Structure-theochem. Elsevier Science Bv, v. 759, n. 41699, n. 87, n. 91, 2006.
0166-1280
WOS:000236096400012
10.1016/j.theochem.2005.10.034
Autor
Amazonas, JG
Guimaraes, JR
Costa, SCS
Laks, B
Del Nero, J
Institución
Resumen
Two low band-gap polymers (gap energy similar to 1 eV) based on carbon-bridged dithienyl monomers have been investigated by density functional theory (B3LYP/6-31G) and semiempirical/CI methods. Theoretical absorption spectra from monomers to pentamers were obtained and showed good agreement with the experimental spectra of the polymers. Comparison with data for oligomers of CDM and BDT (dithiophene derivatives indicated that the new polymers have a small band gap and could fulfill the conditions for n-dopability. (c) 2005 Elsevier B.V. All rights reserved. 759 41699 87 91