Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations

K H Michaelian , S A Oladepo , J M Shaw , X Liu , Isabelle Baraille (1) , Didier Bégué (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

Raman and photoacoustic (PA) infrared spectra of fluorene and four derivatives (2,3-benzofluorene, 2-methylfluorene, 2-ethylfluorene and 1,8-dimethylfluorene) were recorded and analyzed in this investigation. Mid-and far-infrared PA spectra were examined from about 2000 to 100 cm −1. The Raman spectra spanned the same wavenumber range. Observed bands in both PA and Raman spectra were compared with DFT (harmonic) and variational (anharmonic) calculations, and with published spectra. The DFT calculations provided single-molecule frequencies, whereas the variational method yielded results for both monomeric and dimeric species. Many previously unknown bands, including numerous features due to combination and overtone transitions, were identified and assigned in this work.

Mots clés: Photoacoustic infrared spectroscopy; Variational calculations; Raman spectroscopy; Aromatic hydrocarbons; DFT calculations

Domaines: Chimie théorique et/ou physique; Matériaux; Chimie analytique

K H Michaelian, S A Oladepo, J M Shaw, X Liu, Isabelle Baraille, et al.. Raman and photoacoustic infrared spectra of fluorene derivatives: Experiment and calculations. Vibrational Spectroscopy, 2014, 74, pp.33 - 46. ⟨10.1016/j.vibspec.2014.07.003⟩. ⟨hal-03227487⟩