Pregled bibliografske jedinice broj: 601671
Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis
Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis // Vibrational spectroscopy, 64 (2013), 1-9 doi:10.1016/j.vibspec.2012.10.006 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 601671 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Interpretation of the IR and Raman spectra of
morin by density functional theory and
comparative analysis
Autori
Dimitrić Marković, Jasmina ; Marković, Zoran ; Krstić, Jugoslav ; Milenković, Dejan ; Lučić, Bono ; Amić, Dragan
Izvornik
Vibrational spectroscopy (0924-2031) 64
(2013);
1-9
Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni
Ključne riječi
morin ; quercetin ; IR and Raman spectra ; comparative analysis ; M05-2X-6-311++G(d ; p)
Sažetak
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.
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
079-0000000-3211 - Odnos strukture i aktivnosti flavonoida (Amić, Dragan, MZOS ) ( CroRIS)
098-1770495-2919 - Razvoj metoda za modeliranje svojstava bioaktivnih molekula i proteina (Lučić, Bono, MZOS ) ( CroRIS)
Ustanove:
Fakultet agrobiotehničkih znanosti Osijek,
Institut "Ruđer Bošković", Zagreb
Citiraj ovu publikaciju:
Časopis indeksira:
- Current Contents Connect (CCC)
- Web of Science Core Collection (WoSCC)
- Science Citation Index Expanded (SCI-EXP)
- SCI-EXP, SSCI i/ili A&HCI
- Scopus
