Send to

Choose Destination
J Phys Chem A. 2010 Dec 23;114(50):13228-33. doi: 10.1021/jp108619n. Epub 2010 Nov 19.

Effect of substitution on the optical properties and HOMO-LUMO gap of oligomeric paraphenylenes.

Author information

North Carolina School of Science and Math, 1219 Broad Street, Durham, North Carolina 27705, United States.


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.


Supplemental Content

Full text links

Icon for American Chemical Society
Loading ...
Support Center