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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density Functional Theory Based Studies on the Nature of Raman and Resonance Raman Scattering of Nerve Agent Bound to Gold and Oxide-Supported Gold Clusters: A Plausible Way of Detection
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Density Functional Theory Based Studies on the Nature of Raman and Resonance Raman Scattering of Nerve Agent Bound to Gold and Oxide-Supported Gold Clusters: A Plausible Way of Detection

机译：基于密度泛函理论的神经药物与金和氧化物支撑的金团簇的拉曼和共振拉曼散射性质的研究：一种可行的检测方法

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摘要

A detailed theoretical investigation has been carried out at the density functional level of theories to investigate the nature of Raman intensities of the -PdO stretching mode of a model nerve agent DFP (diisopropylfluorophosphate) when bound to different gold (Au8, Au20) and oxide-supported gold (MgO· · ·Au4, CaO· · ·Au4, TiO2 · · ·Au4, Al2O3 · · ·Au4, M16O16 · · ·Au8, and [M16O15 · · ·Au8]2+, M ) Ca, Mg) clusters. All of these clusters and the DFP-bound clusters are fully optimized, and the computed energetics shows that DFP attaches itself weakly to these clusters. The normal Raman spectra calculations on these clusters show that there is substantial enhancement of the -PdO stretching mode of DFP compared to the isolated species. This enhancement has been found to be due to the polarization of the -PdO bond of DFP when bound to the clusters. Significant enhancement in intensity has been observed in the case of Aun · · ·DFP (n ) 8, 20), M16O16 · · ·Au8 · · · DFP, and [M16O15 · · ·Au8]2+ · · ·DFP (M ) Ca, Mg) clusters. The resonance Raman calculations on the Aun · · ·DFP (n ) 8, 20) reveals that this enhancement could be made quite large and selective, which is a feature that is unique to the nerve agents and could be used as a property for detecting them.
机译：已在理论的密度泛函水平上进行了详细的理论研究，以研究模型神经剂DFP（二异丙基氟磷酸盐）与不同的金（Au8，Au20）和氧化物-结合时，-PdO拉伸模式的拉曼强度的性质。负载金（MgO···Au4，CaO···Au4，TiO2···Au4，Al2O3···Au4，M16O16···Au8和[M16O15···Au8] 2+，M）Ca，Mg）集群。所有这些群集和与DFP绑定的群集都得到了充分优化，并且计算出的能量学数据表明DFP自身与这些群集的连接较弱。在这些簇上的正常拉曼光谱计算表明，与分离出的物种相比，DFP的-PdO拉伸模式得到了显着增强。已经发现这种增强是由于当与簇结合时DFP的-PdO键的极化。在Aun···DFP（n）8、20），M16O16···Au8··DFP和[M16O15···Au8] 2+··DFP（M ）Ca，Mg）团簇。在Aun···DFP（n）8、20）上的共振拉曼计算表明，这种增强作用可以做得很大且具有选择性，这是神经作用剂特有的功能，可以用作检测的特性他们。

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