Determination of the relationship between theoretical vibrational frequencies and experimental IR absorbance bands in organic molecules: computational study of oxane, chromane and flavan. (20th February 2013)

• Record Type: Journal Article
• Authors: Kuo, Chen‐Miao; Bezuidenhoudt, Barend C. B.; Conradie, Jeanet
• Is Part Of: Journal of physical organic chemistry. Volume 26:Number 4(2013:Apr.)
• Page Start: 327
• Page End: 334
• Publication Date: 2013-02-20
• Subjects: chroman -- conformation -- DFT -- flavan -- IR -- oxane; Chemistry, Physical organic -- Periodicals; 547.1
• DOI: 10.1002/poc.3092
• Languages: English
• ISSNs: 0894-3230

Abstract

Abstract : The most stable isomers of oxane, chroman and flavan as basic building blocks for flavonoids were determined by density functional methods. Excellent agreement between the theoretical vibrational frequencies and the experimental infrared (IR) absorbance spectra were obtained. Similarities and differences between the spectra of chroman and flavan were identified. The difference in the IR spectra of the two conformers of flavan, mainly related to the vibration of atoms near the stereogenic centre, makes it possible to distinguish between them. Copyright © 2013 John Wiley & Sons, Ltd. Abstract : DFT calculated and experimental assignment of infrared stretching frequencies of the most stable isomers of oxane, chroman and flavan as basic building blocks for flavonoids. Analysis of the vibrational movements of oxane, chroman and flavan identified peaks to distinguish between them. Differences in the infrared spectra of the two conformers of flavan are mainly related to the vibration of atoms near the stereogenic centre.