Spectral fluctuation in SERS spectra of benzodiazepin molecules: The case of oxazepam,Journal of Raman Spectroscopy

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Spectral fluctuation in SERS spectra of benzodiazepin molecules: The case of oxazepam
Journal of Raman Spectroscopy ( IF 2.4 ) Pub Date : 2020-09-01 , DOI: 10.1002/jrs.5972
Alexandre Merlen ₁ , Cédric Pardanaud ₂ , Katharina Gratzer _{1,

2} , Stéphane Coussan ₂ , Denis Machon ₃ , Alexis Forestier ₃ , David Bergé‐Lefranc ₄ , Trang N. T. Phan ₅ , Virginie Hornebecq ₆

Affiliation

The surface‐enhanced Raman spectroscopy (SERS) spectra of a benzodiazepine molecule, oxazepam, have been recorded using a nanoporous silica matrix containing gold nanoparticles as SERS substrate. In the measured spectra, we clearly observe spectral fluctuations, with slight shifts in wavenumber, appearance, and disappearance of peaks and variations in the shape of some peaks. By comparison with spectra simulated by density functional theory, we attribute those fluctuations to the experimental signature of various adsorption sites of the molecule on the gold surface. The effect of temperature and laser power was also studied, suggesting that changes in absorption sites can be optically activated. Such features could cause misinterpretation of SERS spectra and errors in the identification of drugs. We suggest that they should be systematically considered for the correct interpretation of SERS spectra of drug molecules.

中文翻译：

苯二氮卓分子的 SERS 光谱的光谱波动：以奥沙西泮为例

苯二氮卓类分子奥沙西泮的表面增强拉曼光谱 (SERS) 光谱已使用含有金纳米颗粒的纳米多孔二氧化硅基质作为 SERS 基材进行记录。在测量的光谱中，我们清楚地观察到光谱波动，波数、峰的出现和消失以及一些峰形状的变化都有轻微的变化。通过与密度泛函理论模拟的光谱进行比较，我们将这些波动归因于金表面分子的各种吸附位点的实验特征。还研究了温度和激光功率的影响，表明吸收位点的变化可以被光学激活。这些特征可能会导致对 SERS 光谱的误解和药物识别的错误。

更新日期：2020-09-01

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