Density functional theory study of vibrational spectra, and assignment of fundamental vibrational modes of 1-bromo 4-fluoronaphthalene

摘要

The MR and FT-Raman spectra of 1-bromo 4-fluoronaphthalene have been recorded in the regions 4000-100cm(-1) and 3500-100cm(-1), respectively. The spectra were interpreted with the aid of normal coordinate analysis based on DFT (density functional theory) using standard B3LYP/6-311+G** basis set combination for the most optimized geometry. Normal coordinate calculations performed with the DFT force field and subsequently corrected by a recommended set of scale factors, yielded fairly good agreement between observed and calculated frequencies. On the basis of the comparison between calculated and experimental results, assignments of fundamental modes were examined. (C) 2007 Elsevier B.V. All rights reserved.