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

被引：2

作者：

Hillers-Bendtsen, Andreas Erbs ^{[1
]}

Zhou, Yiwei ^{[1
]}

Mikkelsen, Kurt V. ^{[1
]}

机构：

[1] Univ Copenhagen, Dept Chem, DK-2100 Copenhagen O, Denmark

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2023年 / 128卷 / 01期

关键词：

SOLAR-THERMAL-ENERGY; SOLVATED MOLECULES; THERMOCHEMICAL PROPERTIES; TRANSITION; RELEASE; MODEL; PERFORMANCE; DERIVATIVES; CONTINUUM; ELEMENTS;

D O I：

10.1021/acs.jpca.3c04760

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：41 / 50

页数：10

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