SERS and DFT as Powerful Tools in the Structure Elucidation of a Novel Aza-Aromatic Derivative

We have investigated the structure of a novel aza-cata-condensed derivative, obtained by photochemical cyclization of 1-(2-phenanthrenyl)-2-(3-quinolyl) ethene. To our delight, by using Surface-Enhanced Raman Spectroscopy (SERS) on nanostructured gold films produced by pulsed-laser deposition, we could reliably assign the molecular structure of this achiral byproduct. This use of SERS was enabled by density functional theory calculations, and the outcomes are fully supported by NMR results. This study illustrates the potential of SERS in characterizing novel aza-aromatic derivatives with complex structures. © 2024 American Chemical Society.