Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications

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

Standard

Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications. / Hillers-Bendtsen, Andreas Erbs; Iuel Lunøe Dünweber, Phillip Gustav; Olsen, Lars Henrik; Mikkelsen, Kurt V.

In: Journal of Physical Chemistry A, Vol. 126, No. 17, 05.05.2022, p. 2670-2676.

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

Harvard

Hillers-Bendtsen, AE, Iuel Lunøe Dünweber, PG, Olsen, LH & Mikkelsen, KV 2022, 'Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications', Journal of Physical Chemistry A, vol. 126, no. 17, pp. 2670-2676. https://doi.org/10.1021/acs.jpca.2c00950

APA

Hillers-Bendtsen, A. E., Iuel Lunøe Dünweber, P. G., Olsen, L. H., & Mikkelsen, K. V. (2022). Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications. Journal of Physical Chemistry A, 126(17), 2670-2676. https://doi.org/10.1021/acs.jpca.2c00950

Vancouver

Hillers-Bendtsen AE, Iuel Lunøe Dünweber PG, Olsen LH, Mikkelsen KV. Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications. Journal of Physical Chemistry A. 2022 May 5;126(17):2670-2676. https://doi.org/10.1021/acs.jpca.2c00950

Author

Hillers-Bendtsen, Andreas Erbs ; Iuel Lunøe Dünweber, Phillip Gustav ; Olsen, Lars Henrik ; Mikkelsen, Kurt V. / Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications. In: Journal of Physical Chemistry A. 2022 ; Vol. 126, No. 17. pp. 2670-2676.

Bibtex

@article{550845cd07a3460986e7611bd8082991,
title = "Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications",
abstract = "We have investigated novel bicyclic diene molecular solar thermal energy storage systems that presently are the ones with the highest predicted energy density. Using a variety of different ab initio quantum chemical methods, we report storage energies, absorption spectra, and reaction barriers for the release of stored energy for a series of bicyclic dienes. The bicyclic dienes are all constructed by modifying the bridgehead of the well-known norbornadiene/quadricyclane (NBD/QC) system. In conclusion, we find it promising that it is possible to significantly amplify the storage energy of the NBD/QC system without seriously compromising other crucial properties by introducing simple modifications to the bridgehead.",
author = "Hillers-Bendtsen, {Andreas Erbs} and {Iuel Lun{\o}e D{\"u}nweber}, {Phillip Gustav} and Olsen, {Lars Henrik} and Mikkelsen, {Kurt V.}",
note = "Funding Information: The authors thank the European Union{\textquoteright}s Horizon 2020 Framework Programme under grant agreement number 951801 for financial support. Publisher Copyright: {\textcopyright} 2022 American Chemical Society. All rights reserved.",
year = "2022",
month = may,
day = "5",
doi = "10.1021/acs.jpca.2c00950",
language = "English",
volume = "126",
pages = "2670--2676",
journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "17",

}

RIS

TY - JOUR

T1 - Prospects of Improving Molecular Solar Energy Storage of the Norbornadiene/Quadricyclane System through Bridgehead Modifications

AU - Hillers-Bendtsen, Andreas Erbs

AU - Iuel Lunøe Dünweber, Phillip Gustav

AU - Olsen, Lars Henrik

AU - Mikkelsen, Kurt V.

N1 - Funding Information: The authors thank the European Union’s Horizon 2020 Framework Programme under grant agreement number 951801 for financial support. Publisher Copyright: © 2022 American Chemical Society. All rights reserved.

PY - 2022/5/5

Y1 - 2022/5/5

N2 - We have investigated novel bicyclic diene molecular solar thermal energy storage systems that presently are the ones with the highest predicted energy density. Using a variety of different ab initio quantum chemical methods, we report storage energies, absorption spectra, and reaction barriers for the release of stored energy for a series of bicyclic dienes. The bicyclic dienes are all constructed by modifying the bridgehead of the well-known norbornadiene/quadricyclane (NBD/QC) system. In conclusion, we find it promising that it is possible to significantly amplify the storage energy of the NBD/QC system without seriously compromising other crucial properties by introducing simple modifications to the bridgehead.

AB - We have investigated novel bicyclic diene molecular solar thermal energy storage systems that presently are the ones with the highest predicted energy density. Using a variety of different ab initio quantum chemical methods, we report storage energies, absorption spectra, and reaction barriers for the release of stored energy for a series of bicyclic dienes. The bicyclic dienes are all constructed by modifying the bridgehead of the well-known norbornadiene/quadricyclane (NBD/QC) system. In conclusion, we find it promising that it is possible to significantly amplify the storage energy of the NBD/QC system without seriously compromising other crucial properties by introducing simple modifications to the bridgehead.

U2 - 10.1021/acs.jpca.2c00950

DO - 10.1021/acs.jpca.2c00950

M3 - Journal article

C2 - 35467862

AN - SCOPUS:85129472430

VL - 126

SP - 2670

EP - 2676

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 - 17

ER -

ID: 309084641