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Making stable molecules reactive with light


Researchers have demonstrated how stable aromatic compounds can change after absorbing light using computer simulations. Long-term uses of the findings could be found in molecular machineries, medicine, and solar energy storage, among other fields.


Making stable molecules reactive with light



Computer models have been used by Linköping University researchers to demonstrate how stable aromatic compounds can change after absorbing light. The findings, which were reported in the Journal of Organic Chemistry, could eventually be used in fields like molecular machinery, medicine, and the storage of solar energy.


"Everyone is aware of how good gasoline smells. This is so because benzene, an aromatic chemical, is present. Furthermore, aromatic compounds have several beneficial chemical properties in addition to their pleasant scent. Our discovery allows us to add more qualities, "explains Bo Durbeej, a Linköping University professor of computational physics.


In conventional organic chemistry, heat can be utilized to start reactions. However, because an aromatic molecule is a persistent hydrocarbon, it can be challenging to start reactions between it and other molecules just by heating them. This is as a result of the molecule's existing optimum energy state. On the other hand, an aromatic molecule can arise in a process very quickly.


Now, Linköping University researchers have demonstrated through computer simulations that it is feasible to light-activate aromatic compounds. These kinds of reactions are referred to as photochemical reactions.a


According to Bo Durbeej, "Light can help an aromatic molecule to become antiaromatic, and therefore extremely reactive. This is a new technique to manage photochemical reactions utilizing the aromaticity of the molecules. It is feasible to add more energy using light than using heat in this scenario.


When the study was published, the outcome was deemed significant enough to be featured on the front cover of the Journal of Organic Chemistry. It may be used in a variety of contexts in the long run. Although the focus of Bo Durbeej's research team is on solar energy storage, he also sees promise in molecular machines, molecular synthesis, and photopharmacology. In the latter case, it might be able to selectively activate aromatic drug molecules using light at a site in the body where the desired pharmacological effect is desired.


"In some circumstances, providing heat is not possible without endangering neighboring structures, such as body tissue. However, it should be feasible to provide light, "Bo Durbeej says.


By looking at the inverse connection in the simulations, the researchers investigated the idea that the loss of aromaticity was what caused the increase in reactivity. In this instance, scientists began with an unstable antiaromatic molecule and then simulated subjecting it to light irradiation. The result was the creation of an aromatic compound, and the researchers observed that the reactivity was lost as they had predicted.


According to Bo Durbeej, "Our discovery extends the concept of 'aromaticity', and we have shown that we can use this concept in organic photochemistry,"


The Olle Engkvist Foundation, the Swedish Research Council, Forsk, and the Carl Trygger Foundation all provided funding for the study. The calculations were done at Linköping University's National Supercomputer Center with assistance from the Swedish National Infrastructure for Computing (SNIC).



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Materials provided by Linköping University. Original written by Anders Törneholm. Note: Content may be edited for style and length.