Vibrational spectra of berberine and their interpretation by means of DFT quantum-mechanical calculations

Details Vibrational spectra of berberine and their interpretation by means of DFT quantum-mechanical calculations Vibrational spectra of berberine and their interpretation by means of DFT quantum-mechanical calculations

2011-03-22

arxiv.org/abs/1103.4290v1

Ukrainian Journal of Physics, 2011, v.56, No.2, pp.130-137

Physics

Optics

8 pages, 3 figures, 1 table

Scientific paper

Experimental vibrational spectra (Raman and infrared absorption) of berberine are obtained at room temperature. The vibrational spectra of berberine are calculated by the DFT method at the B3LYP/6-311++G(d,p) level. Based on the correlation between experimental and calculated data, the vibrational spectrum is interpreted in the frequency range of 800-1700 cm-1 in detail. The experimental and calculated spectra of intramolecular vibrations are found to correlate closely

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