π-Electron conjugation in two dimensions.
J Am Chem Soc
; 135(44): 16585-94, 2013 Nov 06.
Article
en En
| MEDLINE
| ID: mdl-24047465
Organic oligomers and polymers with extended π-conjugation are the fundamental building blocks of organic electronic devices. Novel routes are being explored to create tailor-made organic materials, and recent progress in organic chemistry and surface chemistry has led to the synthesis of planar 2D polymers. Here we show how extending π-conjugation in the second dimension leads to novel materials with HOMO-LUMO gaps smaller than in 1D polymers built from the same parent molecular repeat unit. Density functional theory calculations on experimentally realized 2D polymers grant insight into HOMO-LUMO gap contraction with increasing oligomer size and show fundamental differences between 1D and 2D "band gap engineering". We discuss how the effects of cross-conjugation and dihedral twists affect the electronic gaps.
Texto completo:
1
Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Polímeros
/
Teoría Cuántica
/
Electrones
Idioma:
En
Revista:
J Am Chem Soc
Año:
2013
Tipo del documento:
Article
País de afiliación:
Alemania
Pais de publicación:
Estados Unidos