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

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• 作者：Danijela Vojta^a ; ^{dvojta@irb.hr} ; Katarina Dominković^b ; Snežana Miljanić^c ; Jens Spanget-Larsen^d ; ^{spanget@ruc.dk}
• 关键词：Myricetin ; Myricitrin ; Density functional theory (DFT) calculations ; FT-IR and FT-Raman spectra ; OH stretching frequencies ; Intramolecular hydrogen bonding
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 March 2017
• 年：2017
• 卷：1131
• 期：Complete
• 页码：242-249
• 全文大小：1310 K
• 卷排序：1131

文摘

Experimental IR and Raman spectra of myricetin and myricitrin. Molecular structures of myricetin and myricitrin obtained from DFT calculations. Molecular shape of myricitrin determined by intramolecular H-bonding. Computed OH stretching frequencies compared with experimental IR transitions. Reassignment of CO stretching bands is suggested.