【摘要】 运用密度泛函理论（DFT）对咪唑菌酮拉曼光谱进行指认和归属，并建立了一种简便快速的咪唑菌酮表面增强拉曼光谱（SERS）检测技术。通过改进的柠檬酸三钠还原法制备金纳米粒子（AuNPs），运用DFT对咪唑菌酮进行构型优化，从而对其SERS的振动模式进行指认和归属，并与咪唑菌酮的标准溶液和烟草基质溶液的SERS谱图进行比较。结果表明，咪唑菌酮标准溶液中，咪唑菌酮检出限为0.01 mg/kg；烟草基质溶液中，咪唑菌酮检出限为0.02 mg/kg。在咪唑菌浓度0.1～5 mg/L范围内，SERS强度与浓度的对数呈良好的线性响应，线性相关系数R~2=0.9658，相对标准偏差（RSD）不超过2.6%。该方法适用于烟草样品中咪唑菌酮残留的快速定性定量检测。更多还原

【Abstract】 Density functional theory(DFT) was used to identify and assign the Raman spectra of fenamidone, and a simple and rapid surface-enhanced Raman spectroscopy(SERS) detection method for fenamidone was established. Gold nanoparticles(AuNPs) were synthesized via an improved reduction method of chloroauric acid with the trisodium citrate. DFT was used to optimize the geometric configuration of fenamidone, so as to identify and assign the vibration modes of SERS spectra. The simulated spectra were compared to that of the standard solution as well as the tobacco matrix spiked solution.The SERS detection limit of fenamidone was 0.01 mg/kg in the standard solution and 0.02 mg/kg in tobacco matrix spiked solution. In the range of 0.1-5 mg/L, there was a good linear response between SERS intensity and the logarithm of fenamidone concentrations, with the correlation coefficient(R2) of 0.9658. The relative standard deviations(RSDs) were less than 2.6%. This method is suitable for the determination of fenamidone residues in tobacco samples.更多还原