Electronic states of dibenzo-p-dioxin

A synchrotron radiation linear dichroism Investigation.

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

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

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.
OriginalsprogEngelsk
TidsskriftChemical Physics
Vol/bind519
Sider (fra-til)64-68
Antal sider5
ISSN0301-0104
DOI
StatusUdgivet - 1 mar. 2019

Citer dette

Nguyen, Duy Duc ; Jones, Nykola C. ; Hoffmann, Søren V. ; Spanget-Larsen, Jens. / Electronic states of dibenzo-p-dioxin : A synchrotron radiation linear dichroism Investigation. I: Chemical Physics. 2019 ; Bind 519. s. 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.",
author = "Nguyen, {Duy Duc} and Jones, {Nykola C.} and Hoffmann, {S{\o}ren V.} and Jens Spanget-Larsen",
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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.

I: Chemical Physics, Bind 519, 01.03.2019, s. 64-68.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer 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

SP - 64

EP - 68

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

ER -