| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1405182 | Journal of Molecular Structure | 2016 | 5 Pages |
•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.
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