Synchrotron radiation linear dichroism (SRLD) investigation of the electronic transitions of quinizarin, chrysazin, and anthrarufin

Duy Duc Nguyen, Nykola Clare Jones, Søren Vrønning Hoffmann, Jens Spanget-Larsen

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The electronic transitions of the three α,α'-dihydroxy derivatives of anthraquinone, 1,4‑dihydroxy‑, 1,8-dihydroxy-, and 1,5-dihydroxy-9,10-anthraquinone (quinizarin, chrysazin, and anthrarufin), were investigated by synchrotron radiation linear dichroism (SRLD) spectroscopy on samples aligned in stretched polyethylene. With synchrotron radiation, polarization data could be determined in the UV region up to ca. 58000 cm-1 (7.2 eV), which amounts to an extension by ca. 11000 cm-1 (1.4 eV) relative to the range accessible with a conventional light source. Throughout the investigated region (15000 - 58000 cm-1), essentially similar wavenumbers, intensities, and transition moment directions were determined for chrysazin and anthrarufin, while the spectrum of quinizarin deviated significantly. The results of time-dependent density functional theory (TD-DFT) calculations were in good agreement with the experimental spectra, leading to the assignment of 10 electronic states for quinizarin, and 8 electronic states for chrysazin and anthrarufin. No evidence was found for contributions from different tautomeric or rotameric forms to the observed spectra.
Original languageEnglish
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Volume77
Issue number1
Pages (from-to)279-286
ISSN1386-1425
DOIs
Publication statusPublished - 2010

Keywords

  • Hydroxy-anthraquinones
  • Electronic transitions
  • Synchrotron radiation
  • Linear dichroism (LD)
  • Polarization directions
  • Transition moments
  • Time-dependent density functional theory (TD-DFT)

Cite this

@article{25058c90209911df9e36000ea68e967b,
title = "Synchrotron radiation linear dichroism (SRLD) investigation of the electronic transitions of quinizarin, chrysazin, and anthrarufin",
abstract = "The electronic transitions of the three α,α'-dihydroxy derivatives of anthraquinone, 1,4‑dihydroxy‑, 1,8-dihydroxy-, and 1,5-dihydroxy-9,10-anthraquinone (quinizarin, chrysazin, and anthrarufin), were investigated by synchrotron radiation linear dichroism (SRLD) spectroscopy on samples aligned in stretched polyethylene. With synchrotron radiation, polarization data could be determined in the UV region up to ca. 58000 cm-1 (7.2 eV), which amounts to an extension by ca. 11000 cm-1 (1.4 eV) relative to the range accessible with a conventional light source. Throughout the investigated region (15000 - 58000 cm-1), essentially similar wavenumbers, intensities, and transition moment directions were determined for chrysazin and anthrarufin, while the spectrum of quinizarin deviated significantly. The results of time-dependent density functional theory (TD-DFT) calculations were in good agreement with the experimental spectra, leading to the assignment of 10 electronic states for quinizarin, and 8 electronic states for chrysazin and anthrarufin. No evidence was found for contributions from different tautomeric or rotameric forms to the observed spectra.",
keywords = "Hydroxy-anthraquinones, Electronic transitions, Synchrotron radiation, Linear dichroism (LD), Polarization directions, Transition moments, Time-dependent density functional theory (TD-DFT)",
author = "Nguyen, {Duy Duc} and Jones, {Nykola Clare} and Hoffmann, {S{\o}ren Vr{\o}nning} and Jens Spanget-Larsen",
year = "2010",
doi = "10.1016/j.saa.2010.05.023",
language = "English",
volume = "77",
pages = "279--286",
journal = "Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy",
issn = "1386-1425",
publisher = "Elsevier BV",
number = "1",

}

Synchrotron radiation linear dichroism (SRLD) investigation of the electronic transitions of quinizarin, chrysazin, and anthrarufin. / Nguyen, Duy Duc; Jones, Nykola Clare; Hoffmann, Søren Vrønning; Spanget-Larsen, Jens.

In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 77, No. 1, 2010, p. 279-286.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Synchrotron radiation linear dichroism (SRLD) investigation of the electronic transitions of quinizarin, chrysazin, and anthrarufin

AU - Nguyen, Duy Duc

AU - Jones, Nykola Clare

AU - Hoffmann, Søren Vrønning

AU - Spanget-Larsen, Jens

PY - 2010

Y1 - 2010

N2 - The electronic transitions of the three α,α'-dihydroxy derivatives of anthraquinone, 1,4‑dihydroxy‑, 1,8-dihydroxy-, and 1,5-dihydroxy-9,10-anthraquinone (quinizarin, chrysazin, and anthrarufin), were investigated by synchrotron radiation linear dichroism (SRLD) spectroscopy on samples aligned in stretched polyethylene. With synchrotron radiation, polarization data could be determined in the UV region up to ca. 58000 cm-1 (7.2 eV), which amounts to an extension by ca. 11000 cm-1 (1.4 eV) relative to the range accessible with a conventional light source. Throughout the investigated region (15000 - 58000 cm-1), essentially similar wavenumbers, intensities, and transition moment directions were determined for chrysazin and anthrarufin, while the spectrum of quinizarin deviated significantly. The results of time-dependent density functional theory (TD-DFT) calculations were in good agreement with the experimental spectra, leading to the assignment of 10 electronic states for quinizarin, and 8 electronic states for chrysazin and anthrarufin. No evidence was found for contributions from different tautomeric or rotameric forms to the observed spectra.

AB - The electronic transitions of the three α,α'-dihydroxy derivatives of anthraquinone, 1,4‑dihydroxy‑, 1,8-dihydroxy-, and 1,5-dihydroxy-9,10-anthraquinone (quinizarin, chrysazin, and anthrarufin), were investigated by synchrotron radiation linear dichroism (SRLD) spectroscopy on samples aligned in stretched polyethylene. With synchrotron radiation, polarization data could be determined in the UV region up to ca. 58000 cm-1 (7.2 eV), which amounts to an extension by ca. 11000 cm-1 (1.4 eV) relative to the range accessible with a conventional light source. Throughout the investigated region (15000 - 58000 cm-1), essentially similar wavenumbers, intensities, and transition moment directions were determined for chrysazin and anthrarufin, while the spectrum of quinizarin deviated significantly. The results of time-dependent density functional theory (TD-DFT) calculations were in good agreement with the experimental spectra, leading to the assignment of 10 electronic states for quinizarin, and 8 electronic states for chrysazin and anthrarufin. No evidence was found for contributions from different tautomeric or rotameric forms to the observed spectra.

KW - Hydroxy-anthraquinones

KW - Electronic transitions

KW - Synchrotron radiation

KW - Linear dichroism (LD)

KW - Polarization directions

KW - Transition moments

KW - Time-dependent density functional theory (TD-DFT)

U2 - 10.1016/j.saa.2010.05.023

DO - 10.1016/j.saa.2010.05.023

M3 - Journal article

VL - 77

SP - 279

EP - 286

JO - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

SN - 1386-1425

IS - 1

ER -