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

RG Potter, TS Hughes

Index: Potter, Robert G.; Hughes, Thomas S. Journal of Organic Chemistry, 2008 , vol. 73, # 8 p. 2995 - 3004

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Citation Number: 13

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 π orbitals of unsubstituted cyclopentadienone. Using previously developed carbonylative coupling reactions, a series of tetraarylcyclopentadienones was synthesized ...