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Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis

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2013
Authors
Dimitrić Marković, Jasmina M.
Markovic, Zoran S.
Krstić, Jugoslav
Milenkovic, Dejan
Lucic, Bono
Amic, Dragan
Article (Published version)
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Abstract
Density functional theory calculations, with M05-2X functional and 6-311++G(d,p) basis set implemented in the Gaussian 09 package, are performed with the aim to support molecular structure and spectroscopic characteristics of morin, a bioflavonoid molecule known for its antiproliferative, antitumor, and anti-inflammatory effects. Detailed vibrational spectral analysis and the assignments of the bands, done on the best-fit basis comparison of the experimentally obtained and theoretically calculated IR and Raman spectra, match quite well indicating DFT calculations as very accurate source of normal mode assignments. The assignment of the most prominent normal modes of morin is qualitatively verified through comparative spectral analysis with quercetin, a structurally isomeric molecule of morin which differs only by the substitution pattern of the B ring. Performed comparative analysis reflects quite accurately all the structural differences between the investigated molecules additionally... proving the applied theoretical method.

Keywords:
Morin / Quercetin / IR and Raman spectra / Comparative analysis / M05-2X-6-311++G(d,p)
Source:
Vibrational Spectroscopy, 2013, 64, 1-9
Publisher:
  • Elsevier Science Bv, Amsterdam
Projects:
  • Dynamics of nonlinear physicochemical and biochemical systems with modeling and predicting of their behavior under nonequilibrium conditions (RS-172015)

DOI: 10.1016/j.vibspec.2012.10.006

ISSN: 0924-2031

WoS: 000313848600001

Scopus: 2-s2.0-84880481726
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1315
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