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Spectroscopic features of caffeic acid: Theoretical study
2017
Kragujevac Journal of Science
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In order to investigate spectroscopic features of caffeic acid (CA), the IR, Raman, 13 C-NMR, 1 H-NMR, and UV spectra of this compound were simulated. For this purpose the B3LYP-D3/6-311+G(d,p) theoretical model was used in combination with CPCM solvation model. Very good agreement between all experimental and simulated spectra was achieved. This result indicates that B3LYP-D3 can be a method of choice in studies that refer to spectroscopic investigations. Spectroscopic features of CA are very
doi:10.5937/kgjsci1739099t
fatcat:iuim7v5fcfgkxh2n2v2yugfcyi