Raman, infrared and computational analysis of genistein and its methoxy derivatives

Ryo Sekine; Evan G Robertson; Don McNaughton

doi:10.1016/j.vibspec.2011.09.005

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Raman, infrared and computational analysis of genistein and its methoxy derivatives

Journal article

Peer reviewed

Raman, infrared and computational analysis of genistein and its methoxy derivatives

Ryo Sekine, Evan G Robertson and Don McNaughton

Vibrational Spectroscopy, Vol.57(2), pp.306-314

2011

DOI: https://doi.org/10.1016/j.vibspec.2011.09.005

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Abstract

Genistein

Biochanin A

Prunetin

4′,7-Dimethoxygenistein

Raman

Density functional theory

Isoflavones

Structural vibrational analyses of four 5-hydroxyisoflavones: genistein, biochanin A, prunetin and 4′,7-dimethoxygenistein have been performed using a combination of computational and experimental investigations of Raman and infrared spectra. Normal vibrational modes in the Raman and infrared spectra were assigned and correlated with the aid of calculations using density functional theory (DFT), adopting the B3LYP functional with the 6-31+G(d) basis set. As the four isoflavones differ by methoxy substitutions of the hydroxyl groups, shifts between phenol and anisole were also used to assist in the assignments. This work offers insight into some of the variations observed in the vibrational spectra of genistein and other isoflavones and lays the foundation for analysis of related compounds as well as further spectral analysis of the present isoflavones.

Details

Title: Raman, infrared and computational analysis of genistein and its methoxy derivatives
Authors: Ryo Sekine (Author) - Monash University
Evan G Robertson (Author) - La Trobe University
Don McNaughton (Author) - Monash University
Publication details: Vibrational Spectroscopy, Vol.57(2), pp.306-314
Publisher: Elsevier BV
Date published: 2011
DOI: 10.1016/j.vibspec.2011.09.005
ISSN: 0924-2031; 1873-3697; 0924-2031
Organisation Unit: University of the Sunshine Coast, Queensland; School of Science, Technology and Engineering
Language: English
Record Identifier: 99513872502621
Output Type: Journal article

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Collaboration types: Domestic collaboration
Web Of Science research areas: Chemistry, Analytical; Chemistry, Physical; Spectroscopy

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