Benchmark study on the optical and thermochemical properties of the norbornadiene-quadricyclane photoswitch

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Benchmark study on the optical and thermochemical properties of the norbornadiene-quadricyclane photoswitch. / Ree, Nicolai; Mikkelsen, Kurt V.

I: Chemical Physics Letters, Bind 779, 138665, 01.09.2021.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Ree, N & Mikkelsen, KV 2021, 'Benchmark study on the optical and thermochemical properties of the norbornadiene-quadricyclane photoswitch', Chemical Physics Letters, bind 779, 138665. https://doi.org/10.1016/j.cplett.2021.138665

APA

Ree, N., & Mikkelsen, K. V. (2021). Benchmark study on the optical and thermochemical properties of the norbornadiene-quadricyclane photoswitch. Chemical Physics Letters, 779, [138665]. https://doi.org/10.1016/j.cplett.2021.138665

Vancouver

Ree N, Mikkelsen KV. Benchmark study on the optical and thermochemical properties of the norbornadiene-quadricyclane photoswitch. Chemical Physics Letters. 2021 sep. 1;779. 138665. https://doi.org/10.1016/j.cplett.2021.138665

Author

Ree, Nicolai ; Mikkelsen, Kurt V. / Benchmark study on the optical and thermochemical properties of the norbornadiene-quadricyclane photoswitch. I: Chemical Physics Letters. 2021 ; Bind 779.

Bibtex

@article{f5a8bfc6c2d948c3959ac6dd4c725c3d,
title = "Benchmark study on the optical and thermochemical properties of the norbornadiene-quadricyclane photoswitch",
abstract = "The transition from fossil fuels to renewable energy sources requires technologies that are capable of both producing and storing energy. Attractive candidates that combine these two features are molecular photoswitches used for molecular solar thermal (MOST) energy storage. One of the most promising MOST systems is the norbornadiene/quadricyclane (NBD/QC) couple. We present the first density functional theory benchmark study of a NBD/QC derivative in vacuum with respect to novel gas-phase experiments. It was found that the M06-2X/def2-TZVP and M06-2X/6-311+G(d) level of theories produced the most accurate results with respect to the maximum absorption wavelength and the energy density.",
author = "Nicolai Ree and Mikkelsen, {Kurt V.}",
year = "2021",
month = sep,
day = "1",
doi = "10.1016/j.cplett.2021.138665",
language = "English",
volume = "779",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Benchmark study on the optical and thermochemical properties of the norbornadiene-quadricyclane photoswitch

AU - Ree, Nicolai

AU - Mikkelsen, Kurt V.

PY - 2021/9/1

Y1 - 2021/9/1

N2 - The transition from fossil fuels to renewable energy sources requires technologies that are capable of both producing and storing energy. Attractive candidates that combine these two features are molecular photoswitches used for molecular solar thermal (MOST) energy storage. One of the most promising MOST systems is the norbornadiene/quadricyclane (NBD/QC) couple. We present the first density functional theory benchmark study of a NBD/QC derivative in vacuum with respect to novel gas-phase experiments. It was found that the M06-2X/def2-TZVP and M06-2X/6-311+G(d) level of theories produced the most accurate results with respect to the maximum absorption wavelength and the energy density.

AB - The transition from fossil fuels to renewable energy sources requires technologies that are capable of both producing and storing energy. Attractive candidates that combine these two features are molecular photoswitches used for molecular solar thermal (MOST) energy storage. One of the most promising MOST systems is the norbornadiene/quadricyclane (NBD/QC) couple. We present the first density functional theory benchmark study of a NBD/QC derivative in vacuum with respect to novel gas-phase experiments. It was found that the M06-2X/def2-TZVP and M06-2X/6-311+G(d) level of theories produced the most accurate results with respect to the maximum absorption wavelength and the energy density.

U2 - 10.1016/j.cplett.2021.138665

DO - 10.1016/j.cplett.2021.138665

M3 - Journal article

VL - 779

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

M1 - 138665

ER -

ID: 277234080