Absorption spectra of blue-light-emitting oligoquinolines from time-dependent density functional theory

Jianmin Tao, Sergei Tretiak, Jian Xin Zhu

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12 Citations (Scopus)


Recently, it has been discovered that a series of four conjugated oligomers, oligoquinolines, exhibits many desirable properties of organic materials for developing high-performance light-emitting diodes: good blue color purity, high brightness, high efficiency, and high glass-transition temperatures. In this work, we investigate the optical absorption of oligoquinolines in the gas phase and chloroform (CHCl3) solution, respectively, using time-dependent density functional theory with the adiabatic approximation for the dynamical exchange-correlation potential. Our calculations show that the first peak of optical absorption corresponds to the lowest singlet excited state, whereas several quasi-degenerate excited states contribute to the experimentally observed higher-frequency peak. We find that, compared with the gas phase, there is a moderate red shift in excitation energy in solution due to the solute-solvent interaction simulated using the polarizable continuum model. Our results show that the lowest singlet excitation energies of oligoquinolines in chloroform solution calculated with the adiabatic hybrid functional PBEO are in a good agreement with experiments. Our simulated optical absorption agrees well with the experimental data. Finally, analysis of the natural transition orbitais corresponding to the excited states in question underscores the underlying electronic derealization properties.

Original languageEnglish
Pages (from-to)13701-13710
Number of pages10
JournalJournal of Physical Chemistry B
Issue number44
Publication statusPublished - 6 Nov 2008
Externally publishedYes


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