Computer models have been used by Linköping University researchers to demonstrate how stable aromatic molecules 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 molecules 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.
Normal organic chemistry allows for the use of heat to initiate 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.
Linköping University researchers have now demonstrated through computer simulations that it is feasible to light-activate aromatic molecules. These kinds of reactions are referred to as photochemical reactions.
“Light has the potential to add more energy than heat. In this instance, light can aid an aromatic molecule in changing into an antiaromatic molecules, which is then extremely reactive. “This is a novel method for controlling photochemical reactions by taking advantage of the molecules’ aromaticity,” Bo Durbeej says.
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 formation of an aromatic molecules, and, as the researchers had predicted, the reactivity was lost.
According to Bo Durbeej, “Our discovery extends the notion of “aromaticity,” and we have demonstrated that we may apply this notion to 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).
