Rational Design of Trifunctional Polyen Dyes for Highly Sensitive, Multiplexed Bioanalytics with Surface-Enhanced Resonance Raman Scattering

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Functionalized noble metal colloids have an enormous potential for quantitative, highly sensitive, multiplexed bioanalytics with surface-enhanced (resonance) Raman scattering (SE(R)RS). Multiplexing capacity, quantification, sensitivity, and stability of such SE(R)RS particles largely depend on the properties of the Raman reporter molecules on the surface of the metal colloid. However, concepts for tailor-made Raman reporters, which exhibit all desired physical and chemical properties in a single molecular lead structure, are currently not available. The central goal of this project is the rational design and synthesis of trifunctional Raman dyes with high local symmetry, control over the position of marker peaks, maximum Raman scattering cross sections, high surface affinity with minimal distance, maximum surface coverage and units for hydrophilic stabilization and bioconjugation. The selection and synthesis of at least 10 different Raman reporter dyes is guided by theory based on DFT calculations of the corresponding vibrational spectrum. Signal strength, reproducibility, and quantification of the new SERRS particles are tested first in defined colloidal mixtures and then in a 10-plex-immuno-SERRS assay.