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Pregled bibliografske jedinice broj: 845784

Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy

Vojta, Danijela; Dominković, Katarina; Miljanić, Snežana; Spanget-Larsen, Jens
Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy // Journal of molecular structure, 1131 (2017), 242-249 doi:10.1016/j.molstruc.2016.11.069 (međunarodna recenzija, članak, znanstveni)

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Naslov
Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy

Autori
Vojta, Danijela ; Dominković, Katarina ; Miljanić, Snežana ; Spanget-Larsen, Jens

Izvornik
Journal of molecular structure (0022-2860) 1131 (2017); 242-249

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Myricetin ; Myricitrin ; Density functional theory (DFT) calculations ; FT-IR and FT-Raman spectra ; OH stretching frequencies ; Intramolecular hydrogen bonding.

Sažetak
The molecular structures of myricetin (3, 3’, 4’, 5, 5’, 7-hexahydroxyflavone ; MCE) and myricitrin (myricetin 3-O-rhamnoside ; MCI) are investigated by quantum chemical calculations (B3LYP/6-311G**). Two preferred molecular rotamers of MCI are predicted, corresponding to different conformations of the O-rhamnoside subunit. The rotamers are characterized by different hydrogen bonded cross-links between the hydroxy groups of the rhamnoside substituent and the parent MCE moiety. The predicted OH stretching frequencies are compared with vibrational spectra of MCE and MCI recorded for the sake of this investigation (IR and Raman). In addition, a reassignment of the C=O stretching bands are suggested.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA

Projekti:
MZOS-098-0982904-2927 - Makrociklički ligandi, strukturne promjene otopina i molekularne spektroskopije (Baranović, Goran, MZOS ) ( CroRIS)

Ustanove:
Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Zagreb

Profili:

Avatar Url Danijela Bakarić (autor)

Avatar Url Snežana Miljanić (autor)

Poveznice na cjeloviti tekst rada:

doi www.sciencedirect.com

Citiraj ovu publikaciju:

Vojta, Danijela; Dominković, Katarina; Miljanić, Snežana; Spanget-Larsen, Jens
Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy // Journal of molecular structure, 1131 (2017), 242-249 doi:10.1016/j.molstruc.2016.11.069 (međunarodna recenzija, članak, znanstveni)
Vojta, D., Dominković, K., Miljanić, S. & Spanget-Larsen, J. (2017) Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy. Journal of molecular structure, 1131, 242-249 doi:10.1016/j.molstruc.2016.11.069.
@article{article, author = {Vojta, Danijela and Dominkovi\'{c}, Katarina and Miljani\'{c}, Sne\v{z}ana and Spanget-Larsen, Jens}, year = {2017}, pages = {242-249}, DOI = {10.1016/j.molstruc.2016.11.069}, keywords = {Myricetin, Myricitrin, Density functional theory (DFT) calculations, FT-IR and FT-Raman spectra, OH stretching frequencies, Intramolecular hydrogen bonding.}, journal = {Journal of molecular structure}, doi = {10.1016/j.molstruc.2016.11.069}, volume = {1131}, issn = {0022-2860}, title = {Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy}, keyword = {Myricetin, Myricitrin, Density functional theory (DFT) calculations, FT-IR and FT-Raman spectra, OH stretching frequencies, Intramolecular hydrogen bonding.} }
@article{article, author = {Vojta, Danijela and Dominkovi\'{c}, Katarina and Miljani\'{c}, Sne\v{z}ana and Spanget-Larsen, Jens}, year = {2017}, pages = {242-249}, DOI = {10.1016/j.molstruc.2016.11.069}, keywords = {Myricetin, Myricitrin, Density functional theory (DFT) calculations, FT-IR and FT-Raman spectra, OH stretching frequencies, Intramolecular hydrogen bonding.}, journal = {Journal of molecular structure}, doi = {10.1016/j.molstruc.2016.11.069}, volume = {1131}, issn = {0022-2860}, title = {Intramolecular hydrogen bonding in myricetin and myricitrin. Quantum chemical calculations and vibrational spectroscopy}, keyword = {Myricetin, Myricitrin, Density functional theory (DFT) calculations, FT-IR and FT-Raman spectra, OH stretching frequencies, Intramolecular hydrogen bonding.} }

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

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