Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1108, Issue -, Pages 649-653Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2015.12.060
Keywords
Raman spectroscopy; Density functional theory; Molecular vibrations
Categories
Funding
- National Natural Science Foundation of China [61275160]
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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. (C) 2015 Elsevier B.V. All rights reserved.
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