Unique interplay between electronic states and dihedral angle for the molecular rotor of diphenyldiacetylene

Peter Waaben Thulstrup; Søren Vrønning Hoffmann; Bjarke Knud Vilster Hansen; Jens Spanget-Larsen

doi:10.1039/c0cp02914a

Unique interplay between electronic states and dihedral angle for the molecular rotor of diphenyldiacetylene

Peter Waaben Thulstrup, Søren Vrønning Hoffmann, Bjarke Knud Vilster Hansen, Jens Spanget-Larsen

21 Citationer (Scopus)

Abstract

A new analysis of the optical properties of the molecular rotor 1,4-diphenyl-1,3-butadiyne (diphenyl-diacetylene, DPDA) is presented, taking account of the conformational dynamics. The absorption spectra are interpreted in terms of simultaneous contributions from planar as well as non-planar rotamers, characterized by a temperature dependent equilibrium distribution. The investigation is based on IR Linear Dichroism and UV Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy on oriented samples in stretched polyethylene (PE), and on variable temperature UV spectroscopy. The study is supported by the results of detailed quantum chemical Time Dependent Density Functional Theory (TD-DFT) calculations. The resulting analysis has profound implications for the understanding of the optical, photochemical, and photophysical characteristics of this and related chromophores, of importance in a variety of applications.

Originalsprog	Engelsk
Tidsskrift	Physical Chemistry Chemical Physics
Vol/bind	13
Udgave nummer	36
Sider (fra-til)	16168-16174
Antal sider	7
ISSN	1463-9076
DOI	https://doi.org/10.1039/c0cp02914a
Status	Udgivet - 28 sep. 2011

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10.1039/c0cp02914a

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Unique interplay between electronic states and dihedral angle for the molecular rotor of diphenyldiacetylene. / Thulstrup, Peter Waaben; Hoffmann, Søren Vrønning; Hansen, Bjarke Knud Vilster et al.

I: Physical Chemistry Chemical Physics, Bind 13, Nr. 36, 28.09.2011, s. 16168-16174.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

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abstract = "A new analysis of the optical properties of the molecular rotor 1,4-diphenyl-1,3-butadiyne (diphenyl-diacetylene, DPDA) is presented, taking account of the conformational dynamics. The absorption spectra are interpreted in terms of simultaneous contributions from planar as well as non-planar rotamers, characterized by a temperature dependent equilibrium distribution. The investigation is based on IR Linear Dichroism and UV Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy on oriented samples in stretched polyethylene (PE), and on variable temperature UV spectroscopy. The study is supported by the results of detailed quantum chemical Time Dependent Density Functional Theory (TD-DFT) calculations. The resulting analysis has profound implications for the understanding of the optical, photochemical, and photophysical characteristics of this and related chromophores, of importance in a variety of applications.",

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AU - Thulstrup, Peter Waaben

AU - Hoffmann, Søren Vrønning

AU - Hansen, Bjarke Knud Vilster

AU - Spanget-Larsen, Jens

PY - 2011/9/28

Y1 - 2011/9/28

N2 - A new analysis of the optical properties of the molecular rotor 1,4-diphenyl-1,3-butadiyne (diphenyl-diacetylene, DPDA) is presented, taking account of the conformational dynamics. The absorption spectra are interpreted in terms of simultaneous contributions from planar as well as non-planar rotamers, characterized by a temperature dependent equilibrium distribution. The investigation is based on IR Linear Dichroism and UV Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy on oriented samples in stretched polyethylene (PE), and on variable temperature UV spectroscopy. The study is supported by the results of detailed quantum chemical Time Dependent Density Functional Theory (TD-DFT) calculations. The resulting analysis has profound implications for the understanding of the optical, photochemical, and photophysical characteristics of this and related chromophores, of importance in a variety of applications.

AB - A new analysis of the optical properties of the molecular rotor 1,4-diphenyl-1,3-butadiyne (diphenyl-diacetylene, DPDA) is presented, taking account of the conformational dynamics. The absorption spectra are interpreted in terms of simultaneous contributions from planar as well as non-planar rotamers, characterized by a temperature dependent equilibrium distribution. The investigation is based on IR Linear Dichroism and UV Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy on oriented samples in stretched polyethylene (PE), and on variable temperature UV spectroscopy. The study is supported by the results of detailed quantum chemical Time Dependent Density Functional Theory (TD-DFT) calculations. The resulting analysis has profound implications for the understanding of the optical, photochemical, and photophysical characteristics of this and related chromophores, of importance in a variety of applications.

U2 - 10.1039/c0cp02914a

DO - 10.1039/c0cp02914a

M3 - Journal article

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JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

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Unique interplay between electronic states and dihedral angle for the molecular rotor of diphenyldiacetylene

Abstract

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