Computer simulation study on the structural-optical related properties of a pyrene-functionalized fluorescent film

Langmuir : the ACS Journal of Surfaces and Colloids
Jing LiuCheng-Lung Chen

Abstract

Molecular dynamics simulations were carried out to investigate the structural properties and the structure related optical properties of a pyrene-functionalized film and also the film in the presence of nitrobenzene. It has been shown that at equilibrium (1) the pyrene molecules of the film, of which the fluorophore molecules have been attached to a glass plate surface via relatively long flexible spacers, adopt quasi-coplanar structures; (2) the distance between a pair of pyrene rings populates from 4 A to longer than 10 A, but quite a large number of pyrene molecules populate within distances between 4 and 5 A, indicating that the fluorescence of the film should be characterized by both monomer emission and excimer emission; (3) introduction of nitrobenzene into the system results in a decrease of the population of pyrene molecules within the distances suitable for the formation of excimers, suggesting that excimer emission of the film would be decreased; and (4) the incoming nitrobenzene molecules insert themselves in between the previously formed coplanar structures of pyrene rings and form a complex with one of them. Considering that nitrobenzene is an electron-poor compound and nonfluorescent and that pyrene is an electro...Continue Reading

References

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Citations

Aug 27, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Xiaoyu HouYu Fang
Sep 4, 2015·Chemical Society Reviews·Xiangcheng SunYu Lei
Mar 1, 2012·Langmuir : the ACS Journal of Surfaces and Colloids·Hui YanShi-Ling Yuan

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