Electronic states of dibenzo-p-dioxin

A synchrotron radiation linear dichroism Investigation.

Duy Duc Nguyen, Nykola C. Jones, Søren V. Hoffmann, Jens Spanget-Larsen

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The UV absorbance bands of dibenzo-p-dioxin (dibenzo-1,4-dioxin, DD) are investigated by synchrotron radiation linear dichroism (SRLD) spectroscopy on molecular samples aligned in stretched polyethylene. The investigation covers the range 58000–30000 cm–1 (170–330 nm), thereby providing new information on the transitions of DD in the vacuum UV region. The observed polarization data enable experimental symmetry assignments of the observed transitions, leading to revision of previously published assignments by Ljubić and Sabljić (J. Phys. Chem. A 109 (2005) 8209-8217). In general, the experimental spectra are well predicted by the results of quantum chemical calculations using time-dependent density functional theory (TD–DFT). The observed absorbance in the region 58000–55000 cm–1 (170–180 nm) in the vacuum UV is almost entirely short-axis polarized, in pleasing agreement with the predicted spectrum.
Original languageEnglish
JournalChemical Physics
Volume519
Pages (from-to)64-68
Number of pages5
ISSN0301-0104
DOIs
Publication statusPublished - 1 Mar 2019

Cite this

Nguyen, Duy Duc ; Jones, Nykola C. ; Hoffmann, Søren V. ; Spanget-Larsen, Jens. / Electronic states of dibenzo-p-dioxin : A synchrotron radiation linear dichroism Investigation. In: Chemical Physics. 2019 ; Vol. 519. pp. 64-68.
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title = "Electronic states of dibenzo-p-dioxin: A synchrotron radiation linear dichroism Investigation.",
abstract = "The UV absorbance bands of dibenzo-p-dioxin (dibenzo-1,4-dioxin, DD) are investigated by synchrotron radiation linear dichroism (SRLD) spectroscopy on molecular samples aligned in stretched polyethylene. The investigation covers the range 58000–30000 cm–1 (170–330 nm), thereby providing new information on the transitions of DD in the vacuum UV region. The observed polarization data enable experimental symmetry assignments of the observed transitions, leading to revision of previously published assignments by Ljubić and Sabljić (J. Phys. Chem. A 109 (2005) 8209-8217). In general, the experimental spectra are well predicted by the results of quantum chemical calculations using time-dependent density functional theory (TD–DFT). The observed absorbance in the region 58000–55000 cm–1 (170–180 nm) in the vacuum UV is almost entirely short-axis polarized, in pleasing agreement with the predicted spectrum.",
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Electronic states of dibenzo-p-dioxin : A synchrotron radiation linear dichroism Investigation. / Nguyen, Duy Duc; Jones, Nykola C.; Hoffmann, Søren V.; Spanget-Larsen, Jens.

In: Chemical Physics, Vol. 519, 01.03.2019, p. 64-68.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Electronic states of dibenzo-p-dioxin

T2 - A synchrotron radiation linear dichroism Investigation.

AU - Nguyen, Duy Duc

AU - Jones, Nykola C.

AU - Hoffmann, Søren V.

AU - Spanget-Larsen, Jens

PY - 2019/3/1

Y1 - 2019/3/1

N2 - The UV absorbance bands of dibenzo-p-dioxin (dibenzo-1,4-dioxin, DD) are investigated by synchrotron radiation linear dichroism (SRLD) spectroscopy on molecular samples aligned in stretched polyethylene. The investigation covers the range 58000–30000 cm–1 (170–330 nm), thereby providing new information on the transitions of DD in the vacuum UV region. The observed polarization data enable experimental symmetry assignments of the observed transitions, leading to revision of previously published assignments by Ljubić and Sabljić (J. Phys. Chem. A 109 (2005) 8209-8217). In general, the experimental spectra are well predicted by the results of quantum chemical calculations using time-dependent density functional theory (TD–DFT). The observed absorbance in the region 58000–55000 cm–1 (170–180 nm) in the vacuum UV is almost entirely short-axis polarized, in pleasing agreement with the predicted spectrum.

AB - The UV absorbance bands of dibenzo-p-dioxin (dibenzo-1,4-dioxin, DD) are investigated by synchrotron radiation linear dichroism (SRLD) spectroscopy on molecular samples aligned in stretched polyethylene. The investigation covers the range 58000–30000 cm–1 (170–330 nm), thereby providing new information on the transitions of DD in the vacuum UV region. The observed polarization data enable experimental symmetry assignments of the observed transitions, leading to revision of previously published assignments by Ljubić and Sabljić (J. Phys. Chem. A 109 (2005) 8209-8217). In general, the experimental spectra are well predicted by the results of quantum chemical calculations using time-dependent density functional theory (TD–DFT). The observed absorbance in the region 58000–55000 cm–1 (170–180 nm) in the vacuum UV is almost entirely short-axis polarized, in pleasing agreement with the predicted spectrum.

U2 - 10.1016/j.chemphys.2018.12.003

DO - 10.1016/j.chemphys.2018.12.003

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VL - 519

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EP - 68

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

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