A joint theoretical and experimental study of phenylene-acetylene molecular wires

R. J. Magyar, S. Tretiak, Y. Gao, H. L. Wang, A. P. Shreve

Research output: Contribution to journalArticlepeer-review

70 Citations (Scopus)


The excited state electronic structure of π conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory approaches. The theoretical fluorescence spectra are analyzed in terms of Frank-Condon active nuclear normal modes and shown to compare well with experiment. Theoretical and experimental results for the optical absorption and emission spectra of these molecules indicate that the conjugation length can be significantly reduced by conformational rotations about the triple-bonded carbon links. This has serious implications on the electronic functionalities of polyphenylene-acetylene based molecular wires and their possible use as charge/energy conduits in nano-assemblies.

Original languageEnglish
Pages (from-to)149-156
Number of pages8
JournalChemical Physics Letters
Issue number1-3
Publication statusPublished - 1 Jan 2005
Externally publishedYes


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