Theoretical investigation of perylene dimers and excimers and their signatures in X-ray diffraction

Gustavo Velardez, H. T. Lemke, D.W. Breiby, Martin Meedom Nielsen, Klaus Braagaard Møller, Niels Engholm Henriksen

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The structures of the ground and excimer states of perylene pairs are calculated [using density functional theory (DFT) and time-dependent DFT techniques] in a free as well as a crystal environment, and their spectroscopic properties are studied for the most stable configurations. The vertical transition energies for the absorption and emission bands are obtained, and they are in good agreement with experimental data. In these calculations, up to six excited states are considered. With the calculated structures of the ground and excimer states, the scattering factors are analyzed as a function of the concentration of excimers in a crystal. The intensity of the 110, 005, and 0 10 0 reflections are found to be fairly sensitive to the presence of excimers in the crystal. The finite (nanosecond) lifetime of the excimer may make it possible to observe this state using time-resolved X-ray diffraction techniques.
Original languageEnglish
JournalJournal of Physical Chemistry A
Volume112
Issue number35
Pages (from-to)8179-8187
ISSN1089-5639
DOIs
Publication statusPublished - 2008

Cite this

@article{95e032ad1dc341fc964dab37c197b4f3,
title = "Theoretical investigation of perylene dimers and excimers and their signatures in X-ray diffraction",
abstract = "The structures of the ground and excimer states of perylene pairs are calculated [using density functional theory (DFT) and time-dependent DFT techniques] in a free as well as a crystal environment, and their spectroscopic properties are studied for the most stable configurations. The vertical transition energies for the absorption and emission bands are obtained, and they are in good agreement with experimental data. In these calculations, up to six excited states are considered. With the calculated structures of the ground and excimer states, the scattering factors are analyzed as a function of the concentration of excimers in a crystal. The intensity of the 110, 005, and 0 10 0 reflections are found to be fairly sensitive to the presence of excimers in the crystal. The finite (nanosecond) lifetime of the excimer may make it possible to observe this state using time-resolved X-ray diffraction techniques.",
author = "Gustavo Velardez and Lemke, {H. T.} and D.W. Breiby and Nielsen, {Martin Meedom} and M{\o}ller, {Klaus Braagaard} and Henriksen, {Niels Engholm}",
year = "2008",
doi = "10.1021/jp8016375",
language = "English",
volume = "112",
pages = "8179--8187",
journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "35",

}

Theoretical investigation of perylene dimers and excimers and their signatures in X-ray diffraction. / Velardez, Gustavo; Lemke, H. T.; Breiby, D.W.; Nielsen, Martin Meedom; Møller, Klaus Braagaard; Henriksen, Niels Engholm.

In: Journal of Physical Chemistry A, Vol. 112, No. 35, 2008, p. 8179-8187.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Theoretical investigation of perylene dimers and excimers and their signatures in X-ray diffraction

AU - Velardez, Gustavo

AU - Lemke, H. T.

AU - Breiby, D.W.

AU - Nielsen, Martin Meedom

AU - Møller, Klaus Braagaard

AU - Henriksen, Niels Engholm

PY - 2008

Y1 - 2008

N2 - The structures of the ground and excimer states of perylene pairs are calculated [using density functional theory (DFT) and time-dependent DFT techniques] in a free as well as a crystal environment, and their spectroscopic properties are studied for the most stable configurations. The vertical transition energies for the absorption and emission bands are obtained, and they are in good agreement with experimental data. In these calculations, up to six excited states are considered. With the calculated structures of the ground and excimer states, the scattering factors are analyzed as a function of the concentration of excimers in a crystal. The intensity of the 110, 005, and 0 10 0 reflections are found to be fairly sensitive to the presence of excimers in the crystal. The finite (nanosecond) lifetime of the excimer may make it possible to observe this state using time-resolved X-ray diffraction techniques.

AB - The structures of the ground and excimer states of perylene pairs are calculated [using density functional theory (DFT) and time-dependent DFT techniques] in a free as well as a crystal environment, and their spectroscopic properties are studied for the most stable configurations. The vertical transition energies for the absorption and emission bands are obtained, and they are in good agreement with experimental data. In these calculations, up to six excited states are considered. With the calculated structures of the ground and excimer states, the scattering factors are analyzed as a function of the concentration of excimers in a crystal. The intensity of the 110, 005, and 0 10 0 reflections are found to be fairly sensitive to the presence of excimers in the crystal. The finite (nanosecond) lifetime of the excimer may make it possible to observe this state using time-resolved X-ray diffraction techniques.

U2 - 10.1021/jp8016375

DO - 10.1021/jp8016375

M3 - Journal article

C2 - 18690671

VL - 112

SP - 8179

EP - 8187

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

SN - 1089-5639

IS - 35

ER -