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Selecting Surface-Enhanced Raman Spectroscopy Flavors for Multiplexed Imaging Applications: Beyond the Experiment
Olga E Eremina1,2, Dmitry B Eremin2,3, Alexander Czaja1,2
1Department of Biomedical Engineering, University of Southern California, 3650 McClintock Avenue, Los Angeles, California 90089, United States.
The Journal of Physical Chemistry Letters
|June 9, 2021
Summary
The choice of Raman reporter significantly impacts surface-enhanced Raman spectroscopy (SERS) nanoparticle performance. This study correlates theoretical calculations with experimental data to predict and enhance SERS sensitivity for nanoparticle applications.
Area of Science:
- Nanotechnology
- Spectroscopy
- Computational Chemistry
Background:
- Surface-enhanced Raman spectroscopy (SERS) nanoparticles (NPs) rely on Raman reporters for their unique spectral fingerprints.
- The multiplexing capability and sensitivity of SERS NPs are directly influenced by the choice of these Raman-active molecules.
Purpose of the Study:
- To investigate the influence of different Raman reporters on SERS NP performance.
- To establish a method for selecting appropriate theoretical models for predicting SERS spectra.
- To correlate theoretical calculations with experimental data to predict SERS enhancement factors and optimize NP sensitivity.
Main Methods:
- Studied four types of SERS NPs: AuNPs labeled with trans-1,2-bis(4-pyridyl)ethylene (BPE), 4,4'-bis(mercaptomethyl)biphenyl (BMMBP), 5-(4-pyridyl)-1,3,4-oxadiazole-2-thiol (PODT), and 5-(4-pyridyl)-1H-1,2,4-triazole-3-thiol (PTT).
- Employed density functional theory (DFT) to calculate theoretical Raman spectra.
- Compared DFT-calculated spectra with experimental Raman spectra to determine the best level of theory.
- Calculated theoretical spectra of Raman reporters bound to Au20 clusters to understand SERS enhancement effects.
- Correlated B3LYP-D3 calculated enhancement factors with experimental data.
Main Results:
- Demonstrated a method for selecting the optimal theoretical level of theory based on spectral comparisons.
- Identified a correlation between B3LYP-D3 calculated and experimental enhancement factors for Raman reporters.
- Achieved low limits of detection: 0.5 fM for BMMBP-labeled and 3 fM for PTT-labeled 60 nm AuNPs.
Conclusions:
- The selection of Raman reporters is critical for optimizing SERS NP sensitivity and multiplexing.
- Theoretical calculations, particularly DFT with B3LYP-D3, can predict SERS enhancement factors and guide the selection of high-sensitivity Raman reporters.
- This approach offers a pathway to design SERS NPs with improved performance for various applications.
