Journal of Spectroscopy · 2016 · 48 citations · 10 references
Molecular SpectroscopyScale FactorNatural SciencesSpectroscopyAbsorption PeaksInfrared SpectroscopySpectra-structure CorrelationAbsorption SpectroscopyPhysical ChemistryQuantum ChemistryChemistrySpectroscopic PropertyBiophysicsSpectroscopic Method
FTIR (400–4000 cm −1 ) spectra of “Bisphenol A” are presented. Absorption peaks (400–4000 cm −1 ) are assigned on the basis of Density Functional Theory (DFT) with configuration as B3LYP 6-311G++ (3df 3pd). Calculated absorption peaks are in reasonable reconciliation with experimental absorption peaks after scaling with scale factor of 0.9679 except C-H and O-H stretching vibrations.
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Timothy Clark, Jayaraman Chandrasekhar, Günther W. Spitznagel et al. · Journal of Computational Chemistry · 1983 · 7K citations
6‐31G* basis set for third‐row atoms
Vitaly A. Rassolov, Mark A. Ratner, John A. Pople et al. · Journal of Computational Chemistry · 2001 · 2.2K citations
Materials Science, Inorganic Chemistry, Crystal Structure +13