Experimental and ab initio DFT calculated Raman Spectrum of Sudan I, a Red Dye

Andreas Jonas Kunov-Kruse, Steffen Buus Kristensen, Chuan Liu, Rolf W. Berg

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The red dye Sudan I was investigated by Raman spectroscopy using different excitation wavelengths (1064, 532 and 244 nm). A calculation of the Raman spectrum based on quantum mechanical ab initio density functional theory (DFT) was made using the RB3LYP method with the 3-21G and 6-311+G(d,p) basis sets. The vibrations in the region 1600–1000 cm−1 were found to comprise variousmixed modes including in-plane stretching and bending of various C–C,N–N, C–N and C–Obonds and angles in the molecule. Below ∼900 cm−1, the out-of-plane bending modes were dominant. The central hydrazo chromophore of the Sudan I molecule was involved in the majority of the vibrations through N N and C–N stretching and various bending modes. Low-intensity bands in the lower wavenumber range (at about 721, 616, 463 and 218 cm−1) were selectively enhanced by the resonance Raman effect when using the 532 nm excitation line. Comparison was made with other azo dyes in the literature on natural, abundant plant pigments. The results show that there is a possibility in foodstuff analysis to distinguish Sudan I from other dyes by using Raman spectroscopy with more than one laser wavelength for resonance enhancement of the different bands.
Original languageEnglish
JournalJournal of Raman Spectroscopy
Volume42
Issue number6
Pages (from-to)1470-1478
ISSN0377-0486
DOIs
Publication statusPublished - 2011

Keywords

  • Sudan I
  • Resonance enhancement
  • DFT calculation
  • Azo dye

Cite this

Kunov-Kruse, Andreas Jonas ; Kristensen, Steffen Buus ; Liu, Chuan ; Berg, Rolf W. / Experimental and ab initio DFT calculated Raman Spectrum of Sudan I, a Red Dye. In: Journal of Raman Spectroscopy. 2011 ; Vol. 42, No. 6. pp. 1470-1478.
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abstract = "The red dye Sudan I was investigated by Raman spectroscopy using different excitation wavelengths (1064, 532 and 244 nm). A calculation of the Raman spectrum based on quantum mechanical ab initio density functional theory (DFT) was made using the RB3LYP method with the 3-21G and 6-311+G(d,p) basis sets. The vibrations in the region 1600–1000 cm−1 were found to comprise variousmixed modes including in-plane stretching and bending of various C–C,N–N, C–N and C–Obonds and angles in the molecule. Below ∼900 cm−1, the out-of-plane bending modes were dominant. The central hydrazo chromophore of the Sudan I molecule was involved in the majority of the vibrations through N N and C–N stretching and various bending modes. Low-intensity bands in the lower wavenumber range (at about 721, 616, 463 and 218 cm−1) were selectively enhanced by the resonance Raman effect when using the 532 nm excitation line. Comparison was made with other azo dyes in the literature on natural, abundant plant pigments. The results show that there is a possibility in foodstuff analysis to distinguish Sudan I from other dyes by using Raman spectroscopy with more than one laser wavelength for resonance enhancement of the different bands.",
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author = "Kunov-Kruse, {Andreas Jonas} and Kristensen, {Steffen Buus} and Chuan Liu and Berg, {Rolf W.}",
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Experimental and ab initio DFT calculated Raman Spectrum of Sudan I, a Red Dye. / Kunov-Kruse, Andreas Jonas; Kristensen, Steffen Buus; Liu, Chuan; Berg, Rolf W.

In: Journal of Raman Spectroscopy, Vol. 42, No. 6, 2011, p. 1470-1478.

Research output: Contribution to journalJournal articleResearchpeer-review

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T1 - Experimental and ab initio DFT calculated Raman Spectrum of Sudan I, a Red Dye

AU - Kunov-Kruse, Andreas Jonas

AU - Kristensen, Steffen Buus

AU - Liu, Chuan

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N2 - The red dye Sudan I was investigated by Raman spectroscopy using different excitation wavelengths (1064, 532 and 244 nm). A calculation of the Raman spectrum based on quantum mechanical ab initio density functional theory (DFT) was made using the RB3LYP method with the 3-21G and 6-311+G(d,p) basis sets. The vibrations in the region 1600–1000 cm−1 were found to comprise variousmixed modes including in-plane stretching and bending of various C–C,N–N, C–N and C–Obonds and angles in the molecule. Below ∼900 cm−1, the out-of-plane bending modes were dominant. The central hydrazo chromophore of the Sudan I molecule was involved in the majority of the vibrations through N N and C–N stretching and various bending modes. Low-intensity bands in the lower wavenumber range (at about 721, 616, 463 and 218 cm−1) were selectively enhanced by the resonance Raman effect when using the 532 nm excitation line. Comparison was made with other azo dyes in the literature on natural, abundant plant pigments. The results show that there is a possibility in foodstuff analysis to distinguish Sudan I from other dyes by using Raman spectroscopy with more than one laser wavelength for resonance enhancement of the different bands.

AB - The red dye Sudan I was investigated by Raman spectroscopy using different excitation wavelengths (1064, 532 and 244 nm). A calculation of the Raman spectrum based on quantum mechanical ab initio density functional theory (DFT) was made using the RB3LYP method with the 3-21G and 6-311+G(d,p) basis sets. The vibrations in the region 1600–1000 cm−1 were found to comprise variousmixed modes including in-plane stretching and bending of various C–C,N–N, C–N and C–Obonds and angles in the molecule. Below ∼900 cm−1, the out-of-plane bending modes were dominant. The central hydrazo chromophore of the Sudan I molecule was involved in the majority of the vibrations through N N and C–N stretching and various bending modes. Low-intensity bands in the lower wavenumber range (at about 721, 616, 463 and 218 cm−1) were selectively enhanced by the resonance Raman effect when using the 532 nm excitation line. Comparison was made with other azo dyes in the literature on natural, abundant plant pigments. The results show that there is a possibility in foodstuff analysis to distinguish Sudan I from other dyes by using Raman spectroscopy with more than one laser wavelength for resonance enhancement of the different bands.

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