Raman spectroscopy of ‘Bisphenol A’

• Raman spectra (95 - 3000 cm−1) of ‘Bisphenol A’ are presented.
• Absorption peaks are assigned by DFT with B3LYP and wB97XD.
• wB97XD even with the inclusion of empirical dispersion, is deviating larger from experimental values than B3LYP.
• Scale factor for wB97XD 6 – 311 ++ G (3df, 3pd) is found out to be 0.95008.

Raman spectra (95 - 3000 cm−1) of ‘Bisphenol A’ are presented. Absorption peaks have been assigned by Density Functional Theory (DFT) with B3LYP 6 – 311 ++ G (3df, 3pd) and wB97XD 6 – 311 ++ G (3df, 3pd). B3LYP 6 – 311 ++ G (3df, 3pd) gives frequencies which are nearer to experimental frequencies than wB97XD 6 – 311 ++ G (3df, 3pd) which involves empirical dispersion. Scale factor for wB97XD 6 – 311 ++ G (3df, 3pd) is found out to be 0.95008 by least squares fit.

Figure optionsDownload as PowerPoint slide