Using DFT Molecular Orbital Energies to Model Electronic Transitions

J. Org. Chem., 73 (8), 2995 -3004, 2008. 10.1021/jo701676x S0022-3263(70)01676-6
Web Release Date: March 26, 2008

Copyright © 2008 American Chemical Society

Predicting the UV-Vis Spectra of Tetraarylcyclopentadienones: Using DFT Molecular Orbital Energies to Model Electronic Transitions of Organic Materials

Robert G. Potter and Thomas S. Hughes*

Department of Chemistry, Cook Physical Sciences Building, 82 University Place, University of Vermont, Burlington, Vermont 05405

thomas.s.hughes@uvm.edu

Received August 15, 2007

Abstract:

Tetraphenylcyclopentadienone, due to its intrinsically low HOMO-LUMO gap, has been suggested as a valuable repeat unit in conducting polymers for nanoscale electronics. The HOMO and LUMO of tetraphenylcyclopentadienone appear to be associated with the relevant orbitals of unsubstituted cyclopentadienone. Using previously developed carbonylative coupling reactions, a series of tetraarylcyclopentadienones was synthesized, accessing a range of substituents not previously available. The UV-vis spectra of these molecules were compared to their calculated wave functions and predicted transitions. A quantitative structure-activity relationship was discovered that may greatly simplify prediction of band gaps for oligomers and polymers built from these tetraarylcyclopentadienones.

0 Responses to “Using DFT Molecular Orbital Energies to Model Electronic Transitions”



  1. Laisser un commentaire

Laisser un commentaire

Entrez vos coordonnées ci-dessous ou cliquez sur une icône pour vous connecter:

Logo WordPress.com

Vous commentez à l'aide de votre compte WordPress.com. Déconnexion / Changer )

Image Twitter

Vous commentez à l'aide de votre compte Twitter. Déconnexion / Changer )

Photo Facebook

Vous commentez à l'aide de votre compte Facebook. Déconnexion / Changer )

Photo Google+

Vous commentez à l'aide de votre compte Google+. Déconnexion / Changer )

Connexion à %s




I MOVED THIS BLOG FROM WORDPRESS TO BLOGGER. Ce blog est à
ex-ample.blogspot.com

Blog Stats

  • 206,708 hits

localization

Flickr Photos

La voie lactée

Plus de photos
mai 2008
L M M J V S D
« Fév   Juin »
 1234
567891011
12131415161718
19202122232425
262728293031  

%d blogueurs aiment cette page :