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arXiv · 1103.4290

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

N. Bashmakova·S. Kutovyy·R. Zhurakivsky·D. Hovorun·V. Yashchuk
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Abstract

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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N. Bashmakova, S. Kutovyy, R. Zhurakivsky, D. Hovorun, V. Yashchuk. 2011-03-22. Vibrational spectra of berberine and their interpretation by means of DFT quantum-mechanical calculations. https://arxiv.org/abs/1103.4290

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