Dynamical Effects of Solvation on Norbornadiene/Quadricyclane Systems
Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
Molecules that can undergo reversible chemical transformations following the absorption of light, the so-called molecular photoswitches, have attracted increasing attention in technologies, such as solar energy storage. Here, the optical and thermochemical properties of the photoswitch are central to its applicability, and these properties are influenced significantly by solvation. We investigate the effects of solvation on two norbornadiene/quadricyclane photoswitches. Emphasis is put on the energy difference between the two isomers and the optical absorption as these are central to the application of the systems in solar energy storage. Using a combined classical molecular dynamics and quantum mechanical/molecular mechanical computational scheme, we showcase that the dynamic effects of solvation are important. In particular, it is found that standard implicit solvation models generally underestimate the energy difference between the two isomers and overestimate the strength of the absorption, while the explicit solvation spectra are also less red-shifted than those obtained using implicit solvation models. We also find that the absorption spectra of the two systems are strongly correlated with specific dihedral angles. Altogether, this highlights the importance of including the dynamic effects of solvation.
Originalsprog | Engelsk |
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Tidsskrift | Journal of Physical Chemistry A |
Vol/bind | 128 |
Udgave nummer | 13 |
Sider (fra-til) | 2602-2610 |
Antal sider | 9 |
ISSN | 1089-5639 |
DOI | |
Status | Udgivet - 2024 |
Bibliografisk note
Funding Information:
Financial support is acknowledged from the European Commission (grant no. 765739), the Danish Council for Independent Research, (DFF-0136-00081B), the Swedish Research Council (grant no. 2023-5171), and the Swedish e-Science Research Centre (SeRC) as well as computational resources provided by the National Academic Infrastructure for Supercomputing in Sweden (NAISS).
Publisher Copyright:
© 2024 American Chemical Society.
ID: 390246306