TY - JOUR

T1 - Investigation of Solvent Effects on the Molecular Energy Storage and Optical Properties of Bicyclooctadiene/Tetracyclooctane Photoswitches

AU - Hillers-Bendtsen, Andreas Erbs

AU - Zhou, Yiwei

AU - Mikkelsen, Kurt V.

N1 - Funding Information: Financial support is acknowledged from the European Commission (grant no. 765739) and the Danish Council for Independent Research, DFF-0136-00081B. Publisher Copyright: © 2023 American Chemical Society.

PY - 2024

Y1 - 2024

N2 - In this paper, we investigate the effects of solvation on the solar energy storage properties of bicyclooctadiene/tetracyclooctane (BOD/TCO) photoswitches. The solvent effects on the thermochemical and optical properties are studied in cyclohexane, toluene, dichloromethane, ethanol, acetonitrile, and a vacuum using density functional theory and coupled cluster theory. Our results show that the energy storage capacity of the BOD/TCO system increases as the solvent polarity increases, and the change is more significant with an unsubstituted system. The energy storage capacity of the substituted system is not dependent on the polarity of the solvent. As the solvent polarity increases, the absorption peaks shift away from each other and the absorption intensities increase. Overall, the solvents improve the performance of the optical properties and the energy storage capacities of the BOD/TCO molecular solar thermal systems.

AB - In this paper, we investigate the effects of solvation on the solar energy storage properties of bicyclooctadiene/tetracyclooctane (BOD/TCO) photoswitches. The solvent effects on the thermochemical and optical properties are studied in cyclohexane, toluene, dichloromethane, ethanol, acetonitrile, and a vacuum using density functional theory and coupled cluster theory. Our results show that the energy storage capacity of the BOD/TCO system increases as the solvent polarity increases, and the change is more significant with an unsubstituted system. The energy storage capacity of the substituted system is not dependent on the polarity of the solvent. As the solvent polarity increases, the absorption peaks shift away from each other and the absorption intensities increase. Overall, the solvents improve the performance of the optical properties and the energy storage capacities of the BOD/TCO molecular solar thermal systems.

U2 - 10.1021/acs.jpca.3c04760

DO - 10.1021/acs.jpca.3c04760

M3 - Journal article

C2 - 38152898

AN - SCOPUS:85181570411

VL - 128

SP - 41

EP - 50

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

ER -