FTIR, FTR Spectral Analysis and DFT Calculations of 1, 8-Dimethyl Naphthalene
ABSTRACT. Solid phase FTIR and FT-Raman spectra of 1, 8-dimethylnaphthalene have been recorded in the region 3700-50 cm-1. The spectra were interpreted with aid of normal coordinate analysis based on DFT using standard B3LYP/6-31G basis sets. After scaling there is good agreement between observed and calculated frequencies. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.
D. Rajan Babu
V. Pouchaname et al., "FTIR, FTR Spectral Analysis and DFT Calculations of 1, 8-Dimethyl Naphthalene", Advanced Materials Research, Vol. 584, pp. 371-375, 2012