Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis
Само за регистроване кориснике
2013
Аутори
Dimitrić Marković, Jasmina M.Markovic, Zoran S.
Krstić, Jugoslav
Milenkovic, Dejan
Lucic, Bono
Amic, Dragan
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
Morin / Quercetin / IR and Raman spectra / Comparative analysis / M05-2X-6-311++G(d,p)Извор:
Vibrational Spectroscopy, 2013, 64, 1-9Издавач:
- Elsevier
Финансирање / пројекти:
- Динамика нелинеарних физичкохемијских и биохемијских система са моделирањем и предвиђањем њихових понашања под неравнотежним условима (RS-MESTD-Basic Research (BR or ON)-172015)
DOI: 10.1016/j.vibspec.2012.10.006
ISSN: 0924-2031
WoS: 000313848600001
Scopus: 2-s2.0-84880481726
Институција/група
IHTMTY - 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 . .