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 Citations (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.

Original language	English
Journal	Physical Chemistry Chemical Physics
Volume	13
Issue number	36
Pages (from-to)	16168-16174
Number of pages	7
ISSN	1463-9076
DOIs	https://doi.org/10.1039/c0cp02914a
Publication status	Published - 28 Sept 2011

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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.

In: Physical Chemistry Chemical Physics, Vol. 13, No. 36, 28.09.2011, p. 16168-16174.

Research output: Contribution to journal › Journal article › Research › peer-review

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AU - Thulstrup, Peter Waaben

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AU - Spanget-Larsen, Jens

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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.

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DO - 10.1039/c0cp02914a

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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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