Chemical Physics Letters, Vol.437, No.1-3, 153-158, 2007
Resonance Raman spectroscopic and density functional theory study of p-nitroacetophenone (PNAP)
Resonance Raman spectra of p-nitroacetophenone(PNAP) have been obtained in resonance with the charge-transfer (CT) band using 252.7, 266 and 273.9 nm in methanol solvent. The spectra indicate that the Franck-Condon region photodissociation dynamics have multidimensional character with motion mainly along the C=O stretching v(8)(1691 cm(-1)) and the benzene ring stretch v(10)(1593 cm(-1)). A preliminary resonance Raman intensity analysis was done and the results for PNAP were compared with nitrobenzene and aceptophenone. Our results indicate that -NO2 is more photoactive than -COCH3. The isomerization process of PNAP takes place somewhere after the wave packet leaves the Franck-Condon region. (c) 2007 Elsevier B.V. All rights reserved.