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)
TY - JOUR
AU - Dimitrić Marković, Jasmina M.
AU - Markovic, Zoran S.
AU - Krstić, Jugoslav
AU - Milenkovic, Dejan
AU - Lucic, Bono
AU - Amic, Dragan
PY - 2013
UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1315
AB - 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.
PB - Elsevier
T2 - Vibrational Spectroscopy
T1 - Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis
VL - 64
SP - 1
EP - 9
DO - 10.1016/j.vibspec.2012.10.006
ER -
@article{
author = "Dimitrić Marković, Jasmina M. and Markovic, Zoran S. and Krstić, Jugoslav and Milenkovic, Dejan and Lucic, Bono and Amic, Dragan",
year = "2013",
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.",
publisher = "Elsevier",
journal = "Vibrational Spectroscopy",
title = "Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis",
volume = "64",
pages = "1-9",
doi = "10.1016/j.vibspec.2012.10.006"
}
Dimitrić Marković, J. M., Markovic, Z. S., Krstić, J., Milenkovic, D., Lucic, B.,& Amic, D.. (2013). Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis. in Vibrational Spectroscopy
Elsevier., 64, 1-9.
https://doi.org/10.1016/j.vibspec.2012.10.006
Dimitrić Marković JM, Markovic ZS, Krstić J, Milenkovic D, Lucic B, Amic D. Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis. in Vibrational Spectroscopy. 2013;64:1-9.
doi:10.1016/j.vibspec.2012.10.006 .
Dimitrić Marković, Jasmina M., Markovic, Zoran S., Krstić, Jugoslav, Milenkovic, Dejan, Lucic, Bono, Amic, Dragan, "Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis" in Vibrational Spectroscopy, 64 (2013):1-9,
https://doi.org/10.1016/j.vibspec.2012.10.006 . .
