dorsal/arxiv
View SchemaA joint theoretical and experimental study of phenylene-acetylene molecular wires
| Authors | R. J. Magyar, S. Tretiak, Y. Gao, H. L. Wang, A. P. Shreve |
|---|---|
| Categories | |
| ArXiv ID | physics/0410014 |
| URL | https://arxiv.org/abs/physics/0410014 |
| DOI | 10.1016/j.cplett.2004.10.155 |
Abstract
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) 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.
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"abstract": "The excited state electronic structure of $\\pi$ conjugated\nphenylene-acetylene oligomers is calculated using time-dependent density\nfunctional theory (TD-DFT) approaches. The theoretical fluorescence spectra are\nanalyzed in terms of Frank-Condon active nuclear normal modes and shown to\ncompare well with experiment. Theoretical and experimental results for the\noptical absorption and emission spectra of these molecules indicate that the\nconjugation length can be significantly reduced by conformational rotations\nabout the triple-bonded carbon links. This has serious implications on the\nelectronic functionalities of polyphenylene-acetylene based molecular wires and\ntheir possible use as charge/energy conduits in nano-assemblies.",
"arxiv_id": "physics/0410014",
"authors": [
"R. J. Magyar",
"S. Tretiak",
"Y. Gao",
"H. L. Wang",
"A. P. Shreve"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"doi": "10.1016/j.cplett.2004.10.155",
"title": "A joint theoretical and experimental study of phenylene-acetylene molecular wires",
"url": "https://arxiv.org/abs/physics/0410014"
},
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