Solvent effects on the absorption profile, kinetic stability, and photoisomerization process of the norbornadiene-quadricyclanes system
Artikel i vetenskaplig tidskrift, 2019

Molecular photoswitches based on the norbornadiene-quadricyclane (NBD-QC) couple can be used to store solar energy and to release the stored energy as heat on demand. In this context, the energy storage time as well as the quantum yield of the energy storing reaction are important parameters. Here, we explore for the first time solvent effects on these processes for a series of four NBD-QC compounds in four different solvents with different polarity (acetonitrile, tetrahydrofuran, toluene, and hexane). We show that the energy storage time of the QC forms can vary by up to a factor of 2 when going from the most to the least polar solvent. Moreover, we show that for the norbornadiene derivatives with an asymmetric 1,2 substitution pattern, the quantum yield of conversion is highly solvent dependent, whereas this is not the case for the symmetrically substituted compounds. The spectroscopic observations are further rationalized using classical molecular dynamics (MD) simulations and time-dependent density functional theory (TDDFT) calculations. These demonstrate the importance of vibrational and rotational excitations for obtaining broad-band absorption, which is a prerequisite for capturing a wide range of the solar spectrum.

Energy storage

Organic solvents

Absorption spectroscopy

Density functional theory

Broad band absorptions


Maria Quant

Chalmers, Kemi och kemiteknik, Tillämpad kemi

Alice Hamrin

Chalmers, Fysik, Material- och ytteori

Anders Lennartsson

Göteborgs universitet

Paul Erhart

Chalmers, Fysik, Material- och ytteori

Kasper Moth-Poulsen

Chalmers, Kemi och kemiteknik, Tillämpad kemi

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 123 12 7081-7087


Atom- och molekylfysik och optik

Annan fysik

Teoretisk kemi



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