CER - Centralni Repozitorijum IHTM-a
Institut za hemiju, tehnologiju i metalurgiju
    • English
    • Српски
    • Српски (Serbia)
  • Srpski (latinica) 
    • Engleski
    • Srpski (ćirilica)
    • Srpski (latinica)
  • Prijava
Pregled rada 
  •   CER - Repozitorijum Instituta za hemiju, tehnologiju i metalurgiju
  • IHTM
  • Radovi istraživača / Researchers' publications
  • Pregled rada
  •   CER - Repozitorijum Instituta za hemiju, tehnologiju i metalurgiju
  • IHTM
  • Radovi istraživača / Researchers' publications
  • Pregled rada
JavaScript is disabled for your browser. Some features of this site may not work without it.

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

Samo za registrovane korisnike
2013
Autori
Dimitrić Marković, Jasmina M.
Markovic, Zoran S.
Krstić, Jugoslav
Milenkovic, Dejan
Lucic, Bono
Amic, Dragan
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentu
Apstrakt
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.

Ključne reči:
Morin / Quercetin / IR and Raman spectra / Comparative analysis / M05-2X-6-311++G(d,p)
Izvor:
Vibrational Spectroscopy, 2013, 64, 1-9
Izdavač:
  • Elsevier Science Bv, Amsterdam
Projekti:
  • Dinamika nelinearnih fizičkohemijskih i biohemijskih sistema sa modeliranjem i predviđanjem njihovih ponašanja pod neravnotežnim uslovima (RS-172015)

DOI: 10.1016/j.vibspec.2012.10.006

ISSN: 0924-2031

WoS: 000313848600001

Scopus: 2-s2.0-84880481726
[ Google Scholar ]
20
23
URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1315
Kolekcije
  • Radovi istraživača / Researchers' publications
Institucija
IHTM
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  - http://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 Science Bv, Amsterdam
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",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/1315",
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 Science Bv, Amsterdam",
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 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. Vibrational Spectroscopy. 2013;64:1-9
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.
Vibrational SpectroscopyElsevier Science Bv, Amsterdam., 64, 1-9.
https://doi.org/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" 64 (2013):1-9,
https://doi.org/10.1016/j.vibspec.2012.10.006 .

DSpace software copyright © 2002-2015  DuraSpace
O Centralnom repozitorijumu (CeR) | Pošaljite zapažanja

OpenAIRERCUB
 

 

Kompletan repozitorijumInstitucijeAutoriNasloviTemeOva institucijaAutoriNasloviTeme

Statistika

Pregled statistika

DSpace software copyright © 2002-2015  DuraSpace
O Centralnom repozitorijumu (CeR) | Pošaljite zapažanja

OpenAIRERCUB