Surface-enhanced Raman scattering and DFT computational studies of a cyanuric chloride derivative

Abstract Cyanuric chloride derivatives have recently received increasing interests in chemical and biological applications. Knowledge on their molecular geometries and on their active molecular sites in the corresponding molecular complexes is important. We report the surface-enhanced Raman scattering (SERS) spectrum of 2-(4′- N , N -diethylamino)phenyl-4,6-dichloro-1,3,5-triazine (PDT), a cyanuric chloride derivative that is widely used as functional chromophore and as a starting/intermediate compound in organic synthesis. A full assignment of the Raman and the IR spectra has been made based on the scaled-DFT analyses of the normal vibrational modes. On the basis of the comparative studies on the ordinary Raman spectrum and the SERS spectrum of PDT, we propose that this molecule binds the Au atom, via the N atoms in the triazine and/or the N 14 atom in the C 15 –N 14 –C 17 moiety, with two anti-parallel orientations with a tilted geometry.