...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Molecular Liquids >Surface-enhanced Raman scattering and quantum chemical studies of 2-trifluoroacetylpyrrole chemisorbed on colloidal silver and gold nanoparticles: A comparative study
【24h】

Surface-enhanced Raman scattering and quantum chemical studies of 2-trifluoroacetylpyrrole chemisorbed on colloidal silver and gold nanoparticles: A comparative study

机译：2-三氟乙酰吡咯的表面增强拉曼散射和量子化学研究胶体银和金纳米粒子：比较研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Surface-enhanced Raman scattering (SERS) studies of 2-trifluoroacetylpyrrole (TFAP) molecule adsorbed on synthesized colloidal silver nanoparticles (SNPs) and gold nanopartides (GNPs) were reported and compared to the normal Raman spectra (nRs) of TFAP molecule in solid and liquid states. The experimental results were validated with the simulated nRs and SERS spectra of the molecule using density functional theory (DFT) calculations. The structures of the TFAP, TFAP-Ag-3 and TFAP-Au-4 molecular systems were optimized at different level of basis sets. HR-TEM analysis reveals that the colloidal SNPs and GNPs were monodispersed in spherical shape with average particle size were predicted as similar to 20 and similar to 25 nm, respectively. The observed red shift and decreased intensity behavior in the UV-visible spectral analysis confirm that the TFAP molecule chemisorbed on the colloidal SNPs and GNPs surface. Frontier molecular orbitals (FMOs) analysis points out the charge transfer from silver cluster to molecule and gold cluster to molecule in the TFAP-Ag-3 and TFAP-Au-4 molecular systems, respectively. The molecular electrostatic potential surface and Fukui functions analysis further validated the charge transfer interaction in the molecular systems. SERS spectral analysis confirms that the TFAP molecule was adsorbed on colloidal SNPs and GNPs surface with tilted orientation through the lone pair electrons on oxygen atom in the C=O group, pyrrole ring pi electrons and lone pair electrons on fluorine atom in the trifluoro group. Moreover, the calculated SERS enhancement factor values indicate that the title molecule chemisorbed on colloidal GNPs surface with higher affinity than that of colloidal SNPs surface. Hence, the present study paves the way for the designing of SERS active colloidal silver and gold substrates, which will be useful for the development of pyrrole related biosensors. (C) 2019 Elsevier B.V. All rights reserved.
机译：报道了表面增强的拉曼散射（SERS）研究，其吸附在合成的胶体银纳米粒子（SNP）和金纳米粉（GNPS）上的2-三氟乙酰吡咯（TFAP）分子的研究，并与固体的TFAP分子的正常拉曼光谱（NR）进行比较液态状态。使用密度泛函理论（DFT）计算，用分子的模拟NRS和SERS光谱验证了实验结果。 TFAP，TFAP-AG-3和TFAP-AU-4分子系统的结构在不同的基础套件下进行了优化。 HR-TEM分析显示，胶体SNP和GNP分散在具有平均粒度的球形中单分散，预测为类似于20且类似于25nm。在UV可见光谱分析中观察到的红移和强度行为降低证实，TFAP分子在胶体SNP和GNPS表面上化学吸附。前沿分子轨道（FMOS）分析分析将银簇与TFAP-AG-3和TFAP-AU-4分子系统中分子的分子和金簇的电荷转移。分子静电电位表面和福井函数分析进一步验证了分子系统中的电荷转移相互作用。 SERS光谱分析证实，通过在C = O基团中的氧原子上的氧原子上的含量对电子，在C = O基团上的氧原子上倾斜取向，在胶体SNP和GNPS表面上被吸附在胶体SNP和GNPS表面上。此外，计算的SERS增强因子值表明标题分子在胶体GNPS表面上致力于胶体的胶体GNPS表面比胶体SNPS表面更高。因此，本研究铺设了SERS活性胶体银和金基材的设计方式，这对于吡咯相关的生物传感器的发育将是有用的。 （c）2019 Elsevier B.v.保留所有权利。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号