Effect of substitution on the optical properties and HOMO-LUMO gap of oligomeric paraphenylenes.
J Phys Chem A
; 114(50): 13228-33, 2010 Dec 23.
Article
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| MEDLINE
| ID: mdl-21090601
ABSTRACT
A series of dialkyl amino benzophenone dimers with various alkyl chain lengths is presented. Gaussian B3LYP/6-31G(d) calculations show that the band gap decreases within the dimer series as a function of the donor group efficiency. Theoretical calculations show that the interaction between phenyl-phenyl rings is more important than simple donor-acceptor effects. We report the experimental and electro-optical properties of one of these dimers, N,N-(dibutyl)-4-amino-benzophenone. The experimental and theoretical results enabled us to design a new dimer. Altogether, side chain substituents reported herein tune the theoretical band gap of paraphenylene based dimers by over 8.86 eV.
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Banco de datos:
MEDLINE
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En
Revista:
J Phys Chem A
Asunto de la revista:
QUIMICA
Año:
2010
Tipo del documento:
Article
País de afiliación:
Estados Unidos