Raman and surface‐enhanced Raman spectra of flavone and several hydroxy derivatives

Abstract The Raman and surface‐enhanced Raman spectra (SERS) of flavone and three of its hydroxy derivatives, 3‐hydroxyflavone (3‐HF) and 5‐hydroxyflavone (5‐HF) and quercetin (3,5,7,3′,4′ pentahydroxyflavone) have been obtained. The normal Raman (NR) spectra were taken in the powder form. The SERS spectra were obtained both on Ag colloids and Ag electrode substrates. Assignments of the spectrally observed normal modes were aided by density functional theory (DFT) calculations using the B3LYP functional and the 6‐31 + G* basis, a split valence polarized basis set with diffuse functions. Excellent fits were obtained for the observed spectra with little or no scaling. The most intense lines of the NR spectra are those in the CO stretching region (near 1600 cm −1 ). These lines are often weakened by proximity to the surface, while other lines at lower wavenumbers, due to in‐plane ring stretches, tend to be strongly enhanced. The SERS spectrum of flavone is weak both on the colloid and on the electrode, indicating weak attachment to the surface. In contrast, the SERS spectra of the hydroxy derivatives of flavone are intense, indicating the assistance of OH groups in attachment to the surface. The spectra of the various species are compared, and a case study of application to detection of a textile dye (Persian berries), which contains quercetin, is presented. Copyright © 2007 John Wiley & Sons, Ltd.