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首页> 外文期刊>e-Polymers >Molecular dynamics study on the reason of fluorescence quenching of a pyrene-functionalized fluorescent film
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Molecular dynamics study on the reason of fluorescence quenching of a pyrene-functionalized fluorescent film

机译：ene官能化荧光膜荧光猝灭原因的分子动力学研究

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摘要

Experimentally, the fluorescent intensity of the pyrene-functionalized fluorescent film is reduced by introducing nitrobenzene. In order to fulfill the functional reason of this quenching effect, a molecular dynamics simulation is adopted in this paper. The simulation finds that the structural modification of the pyrene molecules in the film is the main reason for the quenching effects. Result reveals that, in the vacuum environment, the distance between a pair of pyrene ring centers distributes from about 4 ? to 10 ?, and a large number of distances populate at 5.3 ?, which is a suitable distance for excimer emission. The introduction of nitrobenzene results in a decrease of the population of pyrene molecules within that distance, indicating a decrease of excimer emission of the film. In addition, the pyrene molecule rings in the film prone to adopt quasi-coplanar structure in the vacuum, but less likely arrange into a coplanar structure when nitrobenzene is introduced. Study clearly indicates that the structural changes are all caused by the insertion of the incoming nitrobenzene molecules into the previously coplanar pyrene rings. Finally, length and orientation of chain are also analyzed. All the expectations from the simulation studies are basically consistent with the experimental observations.
机译：实验上，通过引入硝基苯来降低the官能化的荧光膜的荧光强度。为了满足这种猝灭作用的功能性原因，本文采用了分子动力学模拟。模拟发现，薄膜中molecules分子的结构改性是猝灭效应的主要原因。结果表明，在真空环境中，一对ring环中心之间的距离分布约为4？准分子发射的最大距离为10？，最大距离为5.3？，这是准分子发射的合适距离。硝基苯的引入导致在该距离内of分子的种群减少，表明膜的准分子发射减少。另外，the分子在膜中环在真空中倾向于采用准共面结构，但是当引入硝基苯时不太可能排列成共面结构。研究清楚地表明，结构变化都是由进入的硝基苯分子插入先前共面的pyr环引起的。最后，还分析了链的长度和方向。模拟研究的所有期望与实验观察基本一致。

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