Electronic transitions of fluorene, dibenzofuran, carbazole, and dibenzothiophene

From the onset of absorption to the ionization treshold

Duy Duc Nguyen, John Trunk, Lina Nakhimovsky, Jens Spanget-Larsen

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

A comparative study of the electronic transitions of fluorene and its hetero-analogues dibenzofuran, carbazole, and dibenzothiophene was performed in a wide energy range. Gas phase, crystal phase, and linear dichroism electronic transmittance spectra were measured with synchrotron radiation. Electronic transitions to excited singlet states were predicted with time-dependent density functional theory, TD-B3LYP/6-31+G(d,p). Based on the experimental and theoretical results, symmetry assignments of electronic transitions in the vacuum and near-UV region are suggested. The correspondence between excited states in these molecules, similarities, and differences between their electronic spectra are discussed.
OriginalsprogEngelsk
TidsskriftJournal of Molecular Spectroscopy
Vol/bind264
Udgave nummer1
Sider (fra-til)19-25
Antal sider7
ISSN0022-2852
DOI
StatusUdgivet - 2010

Citer dette

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title = "Electronic transitions of fluorene, dibenzofuran, carbazole, and dibenzothiophene: From the onset of absorption to the ionization treshold",
abstract = "A comparative study of the electronic transitions of fluorene and its hetero-analogues dibenzofuran, carbazole, and dibenzothiophene was performed in a wide energy range. Gas phase, crystal phase, and linear dichroism electronic transmittance spectra were measured with synchrotron radiation. Prediction of electronic transitions to excited singlet states was performed by using time-dependent density functional theory TD-B3LYP/6-31+G(d,p). Based on the experimental and theoretical results, symmetry assignments of electronic transitions in the vacuum and near-UV region are suggested.  The correspondence between excited states in these molecules, similarities, and differences between their electronic spectra are discussed.",
keywords = "Electronic transitions, Synchrotron radiation, Gas phase spectroscopy, Crystal spectroscopy, Linear dichroism (LD), Time-dependent density functional theory (TD-DFT)",
author = "Nguyen, {Duy Duc} and John Trunk and Lina Nakhimovsky and Jens Spanget-Larsen",
year = "2010",
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Electronic transitions of fluorene, dibenzofuran, carbazole, and dibenzothiophene : From the onset of absorption to the ionization treshold. / Nguyen, Duy Duc; Trunk, John; Nakhimovsky, Lina; Spanget-Larsen, Jens.

I: Journal of Molecular Spectroscopy, Bind 264, Nr. 1, 2010, s. 19-25.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Electronic transitions of fluorene, dibenzofuran, carbazole, and dibenzothiophene

T2 - From the onset of absorption to the ionization treshold

AU - Nguyen, Duy Duc

AU - Trunk, John

AU - Nakhimovsky, Lina

AU - Spanget-Larsen, Jens

PY - 2010

Y1 - 2010

N2 - A comparative study of the electronic transitions of fluorene and its hetero-analogues dibenzofuran, carbazole, and dibenzothiophene was performed in a wide energy range. Gas phase, crystal phase, and linear dichroism electronic transmittance spectra were measured with synchrotron radiation. Prediction of electronic transitions to excited singlet states was performed by using time-dependent density functional theory TD-B3LYP/6-31+G(d,p). Based on the experimental and theoretical results, symmetry assignments of electronic transitions in the vacuum and near-UV region are suggested.  The correspondence between excited states in these molecules, similarities, and differences between their electronic spectra are discussed.

AB - A comparative study of the electronic transitions of fluorene and its hetero-analogues dibenzofuran, carbazole, and dibenzothiophene was performed in a wide energy range. Gas phase, crystal phase, and linear dichroism electronic transmittance spectra were measured with synchrotron radiation. Prediction of electronic transitions to excited singlet states was performed by using time-dependent density functional theory TD-B3LYP/6-31+G(d,p). Based on the experimental and theoretical results, symmetry assignments of electronic transitions in the vacuum and near-UV region are suggested.  The correspondence between excited states in these molecules, similarities, and differences between their electronic spectra are discussed.

KW - Electronic transitions

KW - Synchrotron radiation

KW - Gas phase spectroscopy

KW - Crystal spectroscopy

KW - Linear dichroism (LD)

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

U2 - 10.1016/j.jms.2010.08.009

DO - 10.1016/j.jms.2010.08.009

M3 - Journal article

VL - 264

SP - 19

EP - 25

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

SN - 0022-2852

IS - 1

ER -